2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid

C26H27NO3 — CID 59738470

IUPAC2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H27NO3/c1-2-3-13-25(28)27(18-20-9-5-4-6-10-20)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26(29)30/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,30)
InChIKeyJXUWHKKVGRWWCB-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.77
Rot. Bonds9

About 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid

2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid (PubChem CID 59738470) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid
PubChem CID59738470
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Name2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C26H27NO3/c1-2-3-13-25(28)27(18-20-9-5-4-6-10-20)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26(29)30/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,30)
InChIKeyJXUWHKKVGRWWCB-UHFFFAOYSA-N
XLogP5.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid 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

Cay10583
CID 51529932
N-benzyl-N-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 10271742
4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
CID 10452108
4-[2-[Methyl(2-phenylethyl)amino]-2-oxoethyl]-8-phenylnaphthalene-2-carboxylic acid
CID 10550213
(S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-cyclopropylbenzamide
CID 24895661
3-Hydroxy-3-benzyl-2-prop-2-enylisoindolin-1-one
CID 2957302
2'-Phenethylcarbamoyl-biphenyl-2-carboxylic acid
CID 823506
2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
CID 3606549
4-[(Adamantan-1-ylformamido)methyl]benzoic acid
CID 4962855
4-[2-[(2R)-2-[(1E,3Z)-4-methylocta-1,3-dienyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44442331
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]-5-fluorobenzoic acid
CID 71461374
2'-{[Methyl(phenyl)amino]carbonyl}-2-biphenylcarboxylic acid
CID 877229

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid (CID 59738470) is 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is JXUWHKKVGRWWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c1-2-3-13-25(28)27(18-20-9-5-4-6-10-20)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)26(29)30/h4-12,14-17H,2-3,13,18-19H2,1H3,(H,29,30).
What are the key properties of 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 401.51 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[benzyl(pentanoyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 59738470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).