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

C31H29NO3 — CID 23080067

IUPAC2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCc1cccc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C31H29NO3/c1-23-9-7-13-27(21-23)30(33)32(20-8-12-24-10-3-2-4-11-24)22-25-16-18-26(19-17-25)28-14-5-6-15-29(28)31(34)35/h2-7,9-11,13-19,21H,8,12,20,22H2,1H3,(H,34,35)
InChIKeyGZEZXYMPLXUASP-UHFFFAOYSA-N
MW463.58 g/mol
LogP6.64
Rot. Bonds9

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

2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 23080067) has the molecular formula C31H29NO3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID23080067
Molecular FormulaC31H29NO3
Molecular Weight463.58 g/mol
Exact Mass463.21
IUPAC Name2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCc1cccc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)c1
InChIInChI=1S/C31H29NO3/c1-23-9-7-13-27(21-23)30(33)32(20-8-12-24-10-3-2-4-11-24)22-25-16-18-26(19-17-25)28-14-5-6-15-29(28)31(34)35/h2-7,9-11,13-19,21H,8,12,20,22H2,1H3,(H,34,35)
InChIKeyGZEZXYMPLXUASP-UHFFFAOYSA-N
XLogP6.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.58
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 23080067) is 2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is Cc1cccc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)c1.
What is the InChIKey of 2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is GZEZXYMPLXUASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO3/c1-23-9-7-13-27(21-23)30(33)32(20-8-12-24-10-3-2-4-11-24)22-25-16-18-26(19-17-25)28-14-5-6-15-29(28)31(34)35/h2-7,9-11,13-19,21H,8,12,20,22H2,1H3,(H,34,35).
What are the key properties of 2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 463.58 g/mol, XLogP of 6.64, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-methylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 23080067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).