2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid

C27H29NO3 — CID 162646206

IUPAC2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C27H29NO3/c1-2-3-19-28(26(29)18-15-21-9-5-4-6-10-21)20-22-13-16-23(17-14-22)24-11-7-8-12-25(24)27(30)31/h4-14,16-17H,2-3,15,18-20H2,1H3,(H,30,31)
InChIKeyJPGVWEAVKAKKRO-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.81
Rot. Bonds10

About 2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid

2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid (PubChem CID 162646206) has the molecular formula C27H29NO3 and a molecular weight of 415.53 g/mol. Its IUPAC name is 2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
PubChem CID162646206
Molecular FormulaC27H29NO3
Molecular Weight415.53 g/mol
Exact Mass415.21
IUPAC Name2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid
SMILESCCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)CCc1ccccc1
InChIInChI=1S/C27H29NO3/c1-2-3-19-28(26(29)18-15-21-9-5-4-6-10-21)20-22-13-16-23(17-14-22)24-11-7-8-12-25(24)27(30)31/h4-14,16-17H,2-3,15,18-20H2,1H3,(H,30,31)
InChIKeyJPGVWEAVKAKKRO-UHFFFAOYSA-N
XLogP5.81
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid (CID 162646206) is 2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid is CCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)CCc1ccccc1.
What is the InChIKey of 2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is JPGVWEAVKAKKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO3/c1-2-3-19-28(26(29)18-15-21-9-5-4-6-10-21)20-22-13-16-23(17-14-22)24-11-7-8-12-25(24)27(30)31/h4-14,16-17H,2-3,15,18-20H2,1H3,(H,30,31).
What are the key properties of 2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 415.53 g/mol, XLogP of 5.81, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[butyl(3-phenylpropanoyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 162646206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).