3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide

C33H35ClN2O — CID 173155687

IUPAC3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2cccc(-c3ccc(CNCc4ccc(Cl)cc4)cc3)c2)cc1
InChIInChI=1S/C33H35ClN2O/c1-2-3-4-6-25-9-11-28(12-10-25)24-36-33(37)31-8-5-7-30(21-31)29-17-13-26(14-18-29)22-35-23-27-15-19-32(34)20-16-27/h5,7-21,35H,2-4,6,22-24H2,1H3,(H,36,37)
InChIKeyDKOYOUCNYFHGTA-UHFFFAOYSA-N
MW511.11 g/mol
LogP7.96
Rot. Bonds12

About 3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide

3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide (PubChem CID 173155687) has the molecular formula C33H35ClN2O and a molecular weight of 511.11 g/mol. Its IUPAC name is 3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
PubChem CID173155687
Molecular FormulaC33H35ClN2O
Molecular Weight511.11 g/mol
Exact Mass510.24
IUPAC Name3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide
SMILESCCCCCc1ccc(CNC(=O)c2cccc(-c3ccc(CNCc4ccc(Cl)cc4)cc3)c2)cc1
InChIInChI=1S/C33H35ClN2O/c1-2-3-4-6-25-9-11-28(12-10-25)24-36-33(37)31-8-5-7-30(21-31)29-17-13-26(14-18-29)22-35-23-27-15-19-32(34)20-16-27/h5,7-21,35H,2-4,6,22-24H2,1H3,(H,36,37)
InChIKeyDKOYOUCNYFHGTA-UHFFFAOYSA-N
XLogP7.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.11
LogP ≤ 57.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)methyl-[[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]methyl]amino]-2-oxoacetic acid
CID 10239251
2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 154454031
N-[(4-chlorophenyl)methyl]-3-methylbenzamide
CID 966012
3,5-dibromo-4-[2-[3-(4-fluorophenyl)phenyl]ethyl]-N-[(4-pentylphenyl)methyl]benzamide
CID 173155725
1-[3-(4-butylphenyl)phenyl]ethanone
CID 11334246
3-(4-butylphenyl)benzoic acid
CID 2757303
1-N-butyl-3-N-[(4-methylphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051077
3-bromo-N-[(4-pentylphenyl)methyl]-4-[[(4-phenoxyphenyl)methylamino]methyl]benzamide
CID 141074572
1-N,3-N-bis[2-(4-chlorophenyl)ethyl]benzene-1,3-dicarboxamide
CID 1242332
[3-[(4-chlorophenyl)methylcarbamoyl]phenyl]boronic acid
CID 135741409
2-butyl-N-[(4-chlorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 3380293
N-[(4-pentylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
CID 59192291

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide?
The IUPAC name of 3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide (CID 173155687) is 3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide.
What is the SMILES notation for 3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide?
The canonical SMILES for 3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide is CCCCCc1ccc(CNC(=O)c2cccc(-c3ccc(CNCc4ccc(Cl)cc4)cc3)c2)cc1.
What is the InChIKey of 3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide?
The InChIKey is DKOYOUCNYFHGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN2O/c1-2-3-4-6-25-9-11-28(12-10-25)24-36-33(37)31-8-5-7-30(21-31)29-17-13-26(14-18-29)22-35-23-27-15-19-32(34)20-16-27/h5,7-21,35H,2-4,6,22-24H2,1H3,(H,36,37).
What are the key properties of 3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide?
3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide has a molecular weight of 511.11 g/mol, XLogP of 7.96, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(4-chlorophenyl)methylamino]methyl]phenyl]-N-[(4-pentylphenyl)methyl]benzamide is sourced from PubChem (CID 173155687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).