2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

C28H31N3O3 — CID 19811792

IUPAC2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3O3/c1-34-25-13-12-24(31(32)33)18-23(25)19-29-27-22-14-16-30(17-15-22)28(27)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,22,26-29H,14-17,19H2,1H3
InChIKeyDCPGDFBPHPXVQA-UHFFFAOYSA-N
MW457.57 g/mol
LogP4.99
Rot. Bonds8

About 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine

2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 19811792) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID19811792
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESCOc1ccc([N+](=O)[O-])cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31N3O3/c1-34-25-13-12-24(31(32)33)18-23(25)19-29-27-22-14-16-30(17-15-22)28(27)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,22,26-29H,14-17,19H2,1H3
InChIKeyDCPGDFBPHPXVQA-UHFFFAOYSA-N
XLogP4.99
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
(2R,3S)-2-benzhydryl-N-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 139640163
N-[(2-methoxyphenyl)methyl]-2-[(2-methoxyphenyl)-phenylmethyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 67918767
N-[(5-tert-butyl-2-methoxyphenyl)methyl]-2-[cyclohexa-1,3-dien-1-yl(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 123524228
2-[(2,4-dichlorophenyl)-phenylmethyl]-N-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 57133817
N-[(2-methoxy-5-nitrophenyl)methyl]cyclopentanamine
CID 43082634
(6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 67653274
(3R,4S,5S,6S)-6-benzhydryl-5-[(2-methoxy-5-methylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57051463
2-benzhydryl-N-[(5-chloro-2-methoxyphenyl)methyl]-1-azabicyclo[3.2.2]nonan-3-amine
CID 57320485
N-[3-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide
CID 19696698
(3S,7R,9S,10S)-10-benzhydryl-N-[(2-methoxyphenyl)methyl]-1-azatricyclo[5.3.1.03,8]undecan-9-amine
CID 10479040

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine (CID 19811792) is 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is COc1ccc([N+](=O)[O-])cc1CNC1C2CCN(CC2)C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is DCPGDFBPHPXVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-34-25-13-12-24(31(32)33)18-23(25)19-29-27-22-14-16-30(17-15-22)28(27)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,22,26-29H,14-17,19H2,1H3.
What are the key properties of 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine?
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 457.57 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 19811792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).