5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid

C21H23N3O3 — CID 134493291

IUPAC5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid
SMILESCOc1cc(C)c(C(=O)O)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C21H23N3O3/c1-14-11-20(27-2)18(12-17(14)21(25)26)23-16-7-9-24(10-8-16)19-6-4-3-5-15(19)13-22/h3-6,11-12,16,23H,7-10H2,1-2H3,(H,25,26)
InChIKeyKIZPGLCYVPCXNC-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.65
Rot. Bonds5

About 5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid

5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid (PubChem CID 134493291) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid
PubChem CID134493291
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid
SMILESCOc1cc(C)c(C(=O)O)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C21H23N3O3/c1-14-11-20(27-2)18(12-17(14)21(25)26)23-16-7-9-24(10-8-16)19-6-4-3-5-15(19)13-22/h3-6,11-12,16,23H,7-10H2,1-2H3,(H,25,26)
InChIKeyKIZPGLCYVPCXNC-UHFFFAOYSA-N
XLogP3.65
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic 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

2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoyl]piperazin-1-yl]benzenesulfonamide
CID 134493166
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
tert-butyl 4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazine-1-carboxylate
CID 134507608
2-[4-[5-[(3R)-3-(hydroxymethyl)-4-phenylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134500074
2-[4-[5-[(3S)-3-(hydroxymethyl)-4-propan-2-ylpiperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134493253
2-[4-[2,4-dimethyl-5-[(1-phenylpiperidin-4-yl)amino]benzoyl]piperazin-1-yl]benzonitrile;bis(2-[4-[2,4-dimethyl-5-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino]piperidin-1-yl]benzonitrile)
CID 159383403
CID 154975692
CID 154975692
2-[4-[5-[3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile
CID 134507947
methyl 2,4-dimethyl-5-[[1-[2-(trifluoromethoxy)phenyl]piperidin-4-yl]amino]benzoate
CID 134493329
2-[3-[2,4-dimethyl-5-[4-(2-methylphenyl)piperazine-1-carbonyl]anilino]azetidin-1-yl]benzonitrile
CID 142349672
2-[4-[5-[4-[3-fluoro-2-(methylsulfonimidoyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylanilino]piperidin-1-yl]benzonitrile;molecular hydrogen
CID 142349768
5-[2-[4-(2-cyanophenyl)piperazin-1-yl]ethyl]-2,4-dimethylbenzoic acid
CID 134498915

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid?
The IUPAC name of 5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid (CID 134493291) is 5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid.
What is the SMILES notation for 5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid?
The canonical SMILES for 5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid is COc1cc(C)c(C(=O)O)cc1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid?
The InChIKey is KIZPGLCYVPCXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14-11-20(27-2)18(12-17(14)21(25)26)23-16-7-9-24(10-8-16)19-6-4-3-5-15(19)13-22/h3-6,11-12,16,23H,7-10H2,1-2H3,(H,25,26).
What are the key properties of 5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid?
5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-4-methoxy-2-methylbenzoic acid is sourced from PubChem (CID 134493291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).