C18H21N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6ELO
FormulaC18H21N3O
IUPAC InChI Key
ZQXIYPHUAPMGPW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H21N3O/c1-18(2,13-8-5-4-6-9-13)12-19-17-16-14(20-21-17)10-7-11-15(16)22-3/h4-11H,12H2,1-3H3,(H2,19,20,21)
IUPAC Name
4-methoxy-N-(2-methyl-2-phenylpropyl)-1H-indazol-3-amine
Common Name
Canonical SMILES (Daylight)
COc1cccc2c1c(n[nH]2)NCC(c1ccccc1)(C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755087
ChEMBL ID 3356071
Visibility Public
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1H NMR Spectrum

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QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time3:38:05 (hh:mm:ss)

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