2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid

C31H29NO3 — CID 11504019

IUPAC2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1CN(CCc1ccccc1)C(=O)CCc1ccccc1
InChIInChI=1S/C31H29NO3/c33-30(20-19-24-11-3-1-4-12-24)32(22-21-25-13-5-2-6-14-25)23-26-15-7-8-16-27(26)28-17-9-10-18-29(28)31(34)35/h1-18H,19-23H2,(H,34,35)
InChIKeyHMVXRINXBLLXGY-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.26
Rot. Bonds10

About 2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid

2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid (PubChem CID 11504019) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
PubChem CID11504019
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccccc1CN(CCc1ccccc1)C(=O)CCc1ccccc1
InChIInChI=1S/C31H29NO3/c33-30(20-19-24-11-3-1-4-12-24)32(22-21-25-13-5-2-6-14-25)23-26-15-7-8-16-27(26)28-17-9-10-18-29(28)31(34)35/h1-18H,19-23H2,(H,34,35)
InChIKeyHMVXRINXBLLXGY-UHFFFAOYSA-N
XLogP6.26
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-phenyl-N-(2-phenylethyl)propanamide
CID 42775856
2-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486668
N-benzyl-N-(2-phenylethyl)pentanamide
CID 112791262
N',N'-bis(2-phenylethyl)butanediamide
CID 70184693
2-fluoro-3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 107119523
2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66775465
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
ethyl 4-[benzyl(2-phenylethyl)amino]-4-oxobutanoate
CID 91713662
N-(2-aminoethyl)-3-(4-methylphenyl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120884337
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66774846
2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 66773989
N-hydroxy-4-[[(2-phenylacetyl)-(2-phenylethyl)amino]methyl]benzamide
CID 147494656

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid (CID 11504019) is 2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccccc1CN(CCc1ccccc1)C(=O)CCc1ccccc1.
What is the InChIKey of 2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is HMVXRINXBLLXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c33-30(20-19-24-11-3-1-4-12-24)32(22-21-25-13-5-2-6-14-25)23-26-15-7-8-16-27(26)28-17-9-10-18-29(28)31(34)35/h1-18H,19-23H2,(H,34,35).
What are the key properties of 2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 463.58 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-phenylethyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 11504019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).