2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C33H33NO3 — CID 66774123

IUPAC2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCCC(C(=O)N(CCCc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C33H33NO3/c1-2-29(27-15-7-4-8-16-27)32(35)34(23-11-14-25-12-5-3-6-13-25)24-26-19-21-28(22-20-26)30-17-9-10-18-31(30)33(36)37/h3-10,12-13,15-22,29H,2,11,14,23-24H2,1H3,(H,36,37)
InChIKeyLWWDEMLCPZFWMD-UHFFFAOYSA-N
MW491.63 g/mol
LogP7.21
Rot. Bonds11

About 2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66774123) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66774123
Molecular FormulaC33H33NO3
Molecular Weight491.63 g/mol
Exact Mass491.25
IUPAC Name2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCCC(C(=O)N(CCCc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1
InChIInChI=1S/C33H33NO3/c1-2-29(27-15-7-4-8-16-27)32(35)34(23-11-14-25-12-5-3-6-13-25)24-26-19-21-28(22-20-26)30-17-9-10-18-31(30)33(36)37/h3-10,12-13,15-22,29H,2,11,14,23-24H2,1H3,(H,36,37)
InChIKeyLWWDEMLCPZFWMD-UHFFFAOYSA-N
XLogP7.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66774846
2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66775465
2-[benzyl(2-phenylbutanoyl)amino]acetic acid
CID 120606600
2-(4-octylphenyl)benzoic acid
CID 23035037
[4-[[butyl(2-phenylbutanoyl)amino]methyl]phenyl] methanesulfonate
CID 4276600
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774938
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774637
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(4-methylphenyl)methyl]-2-phenylbutanamide
CID 42709041
2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774821

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66774123) is 2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is CCC(C(=O)N(CCCc1ccccc1)Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is LWWDEMLCPZFWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO3/c1-2-29(27-15-7-4-8-16-27)32(35)34(23-11-14-25-12-5-3-6-13-25)24-26-19-21-28(22-20-26)30-17-9-10-18-31(30)33(36)37/h3-10,12-13,15-22,29H,2,11,14,23-24H2,1H3,(H,36,37).
What are the key properties of 2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 491.63 g/mol, XLogP of 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66774123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).