2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid

C25H25NO3 — CID 162648208

IUPAC2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-2-3-17-26(24(27)21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)25(28)29/h4-16H,2-3,17-18H2,1H3,(H,28,29)
InChIKeyDKMRYDMOBXWOGY-UHFFFAOYSA-N
MW387.48 g/mol
LogP5.49
Rot. Bonds8

About 2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid

2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid (PubChem CID 162648208) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is 2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
PubChem CID162648208
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Name2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)c1ccccc1
InChIInChI=1S/C25H25NO3/c1-2-3-17-26(24(27)21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)25(28)29/h4-16H,2-3,17-18H2,1H3,(H,28,29)
InChIKeyDKMRYDMOBXWOGY-UHFFFAOYSA-N
XLogP5.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.48
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 23035037
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
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2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-[(N-pentanoylanilino)methyl]phenyl]benzoic acid
CID 159323400
2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
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2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774123
2-[4-[[methyl(pyridine-4-carbonyl)amino]methyl]phenyl]benzoic acid
CID 110097432
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66774846
N-benzyl-N-butyl-2-iodobenzamide
CID 141495475
2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66775453
2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774938
3-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]carbamoyl]benzoic acid
CID 54108331

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid (CID 162648208) is 2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid is CCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)c1ccccc1.
What is the InChIKey of 2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is DKMRYDMOBXWOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO3/c1-2-3-17-26(24(27)21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)25(28)29/h4-16H,2-3,17-18H2,1H3,(H,28,29).
What are the key properties of 2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 387.48 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 162648208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).