N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide

C28H38N2O — CID 162661764

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide
SMILESCC(C)(C)c1cc(C(=O)NCC23CC(CN2Cc2ccccc2)C3)cc(C(C)(C)C)c1
InChIInChI=1S/C28H38N2O/c1-26(2,3)23-12-22(13-24(14-23)27(4,5)6)25(31)29-19-28-15-21(16-28)18-30(28)17-20-10-8-7-9-11-20/h7-14,21H,15-19H2,1-6H3,(H,29,31)
InChIKeyDGBKMCRALNMDPB-UHFFFAOYSA-N
MW418.63 g/mol
LogP5.68
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide (PubChem CID 162661764) has the molecular formula C28H38N2O and a molecular weight of 418.63 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide
PubChem CID162661764
Molecular FormulaC28H38N2O
Molecular Weight418.63 g/mol
Exact Mass418.30
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide
SMILESCC(C)(C)c1cc(C(=O)NCC23CC(CN2Cc2ccccc2)C3)cc(C(C)(C)C)c1
InChIInChI=1S/C28H38N2O/c1-26(2,3)23-12-22(13-24(14-23)27(4,5)6)25(31)29-19-28-15-21(16-28)18-30(28)17-20-10-8-7-9-11-20/h7-14,21H,15-19H2,1-6H3,(H,29,31)
InChIKeyDGBKMCRALNMDPB-UHFFFAOYSA-N
XLogP5.68
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.63
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide 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

2,6-dimethyl-N-[phenyl-(7-propan-2-yl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]benzamide
CID 46862555
N-{[(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylamino)propanamido]butanoyl]pyrrolidin-2-yl]methyl}naphthalene-1-carboxamide
CID 25218683
(2S,3S)-3-[4-(3-carbamoylphenyl)phenyl]-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxobutan-2-aminium; 2,2,2-trifluoroacetate
CID 91895828
[3H]Gsk931145
CID 73755091
3-[(1S,5R)-8-[2-[acetyl(cyclohexylmethyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155532761
3-[(1S,5R)-8-[2-[cyclohexylmethyl(2,2-dimethylpropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 155543969
Biphenyl-3-carboxylic acid (1-benzyl-pyrrolidin-3-yl)-amide
CID 44394884
4-(4-ethylphenyl)-N-methyl-N-[(3S)-1-[(3R)-3-[[(2S)-3-methylbutan-2-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]benzamide
CID 44416757
(S)-N-(cyclobutylmethyl)-2-cyclopentyl-N-(pyrrolidin-3-yl)benzamide
CID 45271001
2,6-dimethyl-N-((7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)(phenyl)methyl)benzamide
CID 46843038
N-[7-azabicyclo[2.2.1]heptan-1-yl(phenyl)methyl]-2,6-dimethylbenzamide
CID 46862338
N-[(7-cyclopropyl-7-azabicyclo[2.2.1]heptan-1-yl)-phenylmethyl]-2,6-dimethylbenzamide
CID 46862340

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide (CID 162661764) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide is CC(C)(C)c1cc(C(=O)NCC23CC(CN2Cc2ccccc2)C3)cc(C(C)(C)C)c1.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide?
The InChIKey is DGBKMCRALNMDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O/c1-26(2,3)23-12-22(13-24(14-23)27(4,5)6)25(31)29-19-28-15-21(16-28)18-30(28)17-20-10-8-7-9-11-20/h7-14,21H,15-19H2,1-6H3,(H,29,31).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide has a molecular weight of 418.63 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide is sourced from PubChem (CID 162661764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).