1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid

C25H32N2O3 — CID 110495389

IUPAC1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCc1ccc(CCCC(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-9-11-20(12-10-19)5-4-8-24(28)26(2)18-21-6-3-7-23(17-21)27-15-13-22(14-16-27)25(29)30/h3,6-7,9-12,17,22H,4-5,8,13-16,18H2,1-2H3,(H,29,30)
InChIKeyWKMBBXWRODJCTG-UHFFFAOYSA-N
MW408.54 g/mol
LogP4.28
Rot. Bonds8

About 1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid

1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid (PubChem CID 110495389) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is 1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
PubChem CID110495389
Molecular FormulaC25H32N2O3
Molecular Weight408.54 g/mol
Exact Mass408.24
IUPAC Name1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
SMILESCc1ccc(CCCC(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)cc1
InChIInChI=1S/C25H32N2O3/c1-19-9-11-20(12-10-19)5-4-8-24(28)26(2)18-21-6-3-7-23(17-21)27-15-13-22(14-16-27)25(29)30/h3,6-7,9-12,17,22H,4-5,8,13-16,18H2,1-2H3,(H,29,30)
InChIKeyWKMBBXWRODJCTG-UHFFFAOYSA-N
XLogP4.28
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495277
1-[3-[[[4-(dimethylamino)-3-methylbenzoyl]-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495411
1-[3-[[(3-ethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495402
1-[3-[[methyl-[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495363
1-[3-[[methyl-(2-methyl-3-nitrobenzoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495412
1-(3-methylphenyl)piperidine-4-carboxylic acid
CID 59023368
1-[3-[[(4-bromophenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504593
1-[3-[[methyl-[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495365
1-[3-[[(2-bromo-3,4,5-trimethoxybenzoyl)-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495379
2-methyl-5-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]furan-3-carboxylic acid
CID 119221788
1-[3-[[(3,4-dimethoxyphenyl)sulfonyl-methylamino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110504610
(3S)-1-[5-(4-methylphenyl)pentanoyl]pyrrolidine-3-carboxylic acid
CID 124696647

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid (CID 110495389) is 1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid is Cc1ccc(CCCC(=O)N(C)Cc2cccc(N3CCC(C(=O)O)CC3)c2)cc1.
What is the InChIKey of 1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
The InChIKey is WKMBBXWRODJCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-19-9-11-20(12-10-19)5-4-8-24(28)26(2)18-21-6-3-7-23(17-21)27-15-13-22(14-16-27)25(29)30/h3,6-7,9-12,17,22H,4-5,8,13-16,18H2,1-2H3,(H,29,30).
What are the key properties of 1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid?
1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid has a molecular weight of 408.54 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[methyl-[4-(4-methylphenyl)butanoyl]amino]methyl]phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 110495389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).