2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid

C50H50N2O6 — CID 159323400

IUPAC2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/2C25H25NO3/c2*1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h2*4-12,14-17H,2-3,13,18H2,1H3,(H,28,29)
InChIKeyLEAZGRQFGUJATE-UHFFFAOYSA-N
MW774.96 g/mol
LogP11.55
Rot. Bonds16

About 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid

2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid (PubChem CID 159323400) has the molecular formula C50H50N2O6 and a molecular weight of 774.96 g/mol. Its IUPAC name is 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
PubChem CID159323400
Molecular FormulaC50H50N2O6
Molecular Weight774.96 g/mol
Exact Mass774.37
IUPAC Name2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/2C25H25NO3/c2*1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h2*4-12,14-17H,2-3,13,18H2,1H3,(H,28,29)
InChIKeyLEAZGRQFGUJATE-UHFFFAOYSA-N
XLogP11.55
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.96
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(N-pentanoylanilino)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

2-[4-[[N-(3-methoxypropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162669252
2-[4-[[N-(2-methylpropanoyl)anilino]methyl]phenyl]benzoic acid
CID 162647867
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-(4-octylphenyl)benzoic acid
CID 23035037
N-benzyl-4-hydroxy-N-phenylbutanamide
CID 79191710
2-[4-[[[(2S)-1-hydroxy-3-(3H-pyrrol-5-yl)propan-2-yl]-pentanoylamino]methyl]phenyl]benzoic acid
CID 58153796
4-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 71254804
N-benzyl-5-hydroxy-N-phenylpentanamide
CID 79194764
2-[4-[[butanoyl-[(1S)-1-carboxy-2-methylpropyl]amino]methyl]phenyl]benzoic acid
CID 58153852
N-benzyl-N-(4-methoxyphenyl)hexanamide
CID 60594646
2-[4-[[[2-[[(2R)-3-methyl-1-[(2-sulfanylacetyl)amino]butan-2-yl]amino]-2-oxoethyl]-pentanoylamino]methyl]phenyl]benzoic acid
CID 87165664
N-[(4-methylphenyl)methyl]-N-phenylacetamide
CID 10995887

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid (CID 159323400) is 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
The InChIKey is LEAZGRQFGUJATE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H25NO3/c2*1-2-3-13-24(27)26(21-9-5-4-6-10-21)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(28)29/h2*4-12,14-17H,2-3,13,18H2,1H3,(H,28,29).
What are the key properties of 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid?
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid has a molecular weight of 774.96 g/mol, XLogP of 11.55, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid is sourced from PubChem (CID 159323400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).