N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide

C38H44N2O — CID 10187349

IUPACN-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C38H44N2O/c1-2-3-6-12-31-18-24-36(25-19-31)38(41)40(30-33-20-22-35(23-21-33)34-15-9-5-10-16-34)37-17-11-27-39(28-26-37)29-32-13-7-4-8-14-32/h4-5,7-10,13-16,18-25,37H,2-3,6,11-12,17,26-30H2,1H3
InChIKeyVIRHLVUMJARLRA-UHFFFAOYSA-N
MW544.78 g/mol
LogP8.78
Rot. Bonds11

About N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide

N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide (PubChem CID 10187349) has the molecular formula C38H44N2O and a molecular weight of 544.78 g/mol. Its IUPAC name is N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide.

Molecular Properties

Compound NameN-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide
PubChem CID10187349
Molecular FormulaC38H44N2O
Molecular Weight544.78 g/mol
Exact Mass544.35
IUPAC NameN-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C38H44N2O/c1-2-3-6-12-31-18-24-36(25-19-31)38(41)40(30-33-20-22-35(23-21-33)34-15-9-5-10-16-34)37-17-11-27-39(28-26-37)29-32-13-7-4-8-14-32/h4-5,7-10,13-16,18-25,37H,2-3,6,11-12,17,26-30H2,1H3
InChIKeyVIRHLVUMJARLRA-UHFFFAOYSA-N
XLogP8.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.78
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1-benzylpiperidin-4-yl)-4-pentyl-N-[(4-thiophen-2-ylphenyl)methyl]benzamide
CID 10230477
N-(1-benzylpiperidin-4-yl)-N-(naphthalen-2-ylmethyl)-4-pentylbenzamide
CID 10300867
N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]benzamide
CID 11238520
4-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 102452261
4-pentyl-N-[(4-phenylphenyl)methyl]-N-[[1-(3-phenylpropyl)piperidin-4-yl]methyl]benzamide
CID 11757800
N-[[4-[benzyl(methyl)amino]phenyl]methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 11365179
N-[(4-morpholin-4-ylphenyl)methyl]-4-pentyl-N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]benzamide
CID 11295672
N-[[4-[4-(4-benzylpiperazine-1-carbonyl)phenyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylthiophene-2-carboxamide
CID 11542194
N-(1-benzylpiperidin-4-yl)-N-[(1S)-2-hydroxy-1-(4-phenylmethoxyphenyl)ethyl]-4-pentylbenzamide
CID 10188703
benzyl N-[3-[3-[[(4-pentylbenzoyl)-[1-(pyridin-2-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]prop-2-ynyl]carbamate
CID 11570990
4-pentyl-N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]benzamide
CID 23090890
N-(1-ethylpiperidin-4-yl)-5-pentyl-N-[[4-[4-(piperidine-1-carbonyl)phenyl]phenyl]methyl]thiophene-2-carboxamide
CID 59688900

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide?
The IUPAC name of N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide (CID 10187349) is N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide.
What is the SMILES notation for N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide?
The canonical SMILES for N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide is CCCCCc1ccc(C(=O)N(Cc2ccc(-c3ccccc3)cc2)C2CCCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide?
The InChIKey is VIRHLVUMJARLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H44N2O/c1-2-3-6-12-31-18-24-36(25-19-31)38(41)40(30-33-20-22-35(23-21-33)34-15-9-5-10-16-34)37-17-11-27-39(28-26-37)29-32-13-7-4-8-14-32/h4-5,7-10,13-16,18-25,37H,2-3,6,11-12,17,26-30H2,1H3.
What are the key properties of N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide?
N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide has a molecular weight of 544.78 g/mol, XLogP of 8.78, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide is sourced from PubChem (CID 10187349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).