4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid

C23H29N3O2 — CID 177320631

IUPAC4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid
SMILESC=C(Nc1cc(C(=O)O)ccc1C)C(C)N1CCC(c2cccc(C)n2)CC1
InChIInChI=1S/C23H29N3O2/c1-15-8-9-20(23(27)28)14-22(15)25-17(3)18(4)26-12-10-19(11-13-26)21-7-5-6-16(2)24-21/h5-9,14,18-19,25H,3,10-13H2,1-2,4H3,(H,27,28)
InChIKeyMRYAUYRSFOBCFG-UHFFFAOYSA-N
MW379.50 g/mol
LogP4.59
Rot. Bonds6

About 4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid

4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid (PubChem CID 177320631) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid
PubChem CID177320631
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid
SMILESC=C(Nc1cc(C(=O)O)ccc1C)C(C)N1CCC(c2cccc(C)n2)CC1
InChIInChI=1S/C23H29N3O2/c1-15-8-9-20(23(27)28)14-22(15)25-17(3)18(4)26-12-10-19(11-13-26)21-7-5-6-16(2)24-21/h5-9,14,18-19,25H,3,10-13H2,1-2,4H3,(H,27,28)
InChIKeyMRYAUYRSFOBCFG-UHFFFAOYSA-N
XLogP4.59
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic 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

4-(6-methyl-2-pyridinyl)piperidine-1-carboxylic acid
CID 134498935
[4-(6-methyl-2-pyridinyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 95824132
4-methyl-3-(2-pyrazol-1-ylpropanoylamino)benzoic acid
CID 43211107
(2R)-N-(2-methylphenyl)-2-[4-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]propanamide
CID 97256783
4-methyl-3-(2-methylsulfanylpropanoylamino)benzoic acid
CID 75416580
4-methyl-3-(propanoylamino)benzoic acid
CID 888092
N-(2,5-dimethylphenyl)-2-[4-(4-methylbenzoyl)piperidin-1-yl]propanamide
CID 55865034
4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 120522342
1-[3-[3-aminobut-3-enyl-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]prop-1-en-2-yl]amino]-4-methylphenyl]ethanone
CID 177189645
3-[(3-carboxy-2-methylbutanoyl)amino]-4-methylbenzoic acid
CID 103497242
4-methyl-3-(pyridine-2-carbonylamino)benzoic acid
CID 16771811
4-methyl-3-(2,2,4-trimethylpentanoylamino)benzoic acid
CID 120686899

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid?
The IUPAC name of 4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid (CID 177320631) is 4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid?
The canonical SMILES for 4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid is C=C(Nc1cc(C(=O)O)ccc1C)C(C)N1CCC(c2cccc(C)n2)CC1.
What is the InChIKey of 4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid?
The InChIKey is MRYAUYRSFOBCFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-15-8-9-20(23(27)28)14-22(15)25-17(3)18(4)26-12-10-19(11-13-26)21-7-5-6-16(2)24-21/h5-9,14,18-19,25H,3,10-13H2,1-2,4H3,(H,27,28).
What are the key properties of 4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid?
4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid has a molecular weight of 379.50 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[3-[4-(6-methyl-2-pyridinyl)piperidin-1-yl]but-1-en-2-ylamino]benzoic acid is sourced from PubChem (CID 177320631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).