4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid

C23H27ClN2O3 — CID 12919525

IUPAC4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
SMILESCC1CC(C)CN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C23H27ClN2O3/c1-15-11-16(2)14-26(13-15)21-8-7-19(24)12-20(21)22(27)25-10-9-17-3-5-18(6-4-17)23(28)29/h3-8,12,15-16H,9-11,13-14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyVYVITXCBCOLLKT-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.49
Rot. Bonds6

About 4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid

4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid (PubChem CID 12919525) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
PubChem CID12919525
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
SMILESCC1CC(C)CN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C23H27ClN2O3/c1-15-11-16(2)14-26(13-15)21-8-7-19(24)12-20(21)22(27)25-10-9-17-3-5-18(6-4-17)23(28)29/h3-8,12,15-16H,9-11,13-14H2,1-2H3,(H,25,27)(H,28,29)
InChIKeyVYVITXCBCOLLKT-UHFFFAOYSA-N
XLogP4.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]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

methyl 4-[2-[[5-chloro-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]benzoyl]amino]ethyl]benzoate
CID 10670234
4-[2-[[5-chloro-2-(4-methoxypiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535625
4-[2-[[5-chloro-2-(4-ethoxycarbonylpiperazin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 70535745
4-[2-[[2-(2-azabicyclo[3.3.1]nonan-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoic acid
CID 13078637
4-[2-[[5-chloro-2-(methylamino)benzoyl]amino]ethyl]benzoic acid
CID 70534274
2-(azonan-1-yl)-5-chloro-N-[2-(4-methylphenyl)ethyl]benzamide;hydrochloride
CID 70532427
4-[2-[[5-chloro-2-(dimethylamino)benzoyl]amino]ethyl]benzoic acid
CID 10569641
4-[2-[[2-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-5-bromobenzoyl]amino]ethyl]benzoic acid
CID 13078643
5-[(4-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 3661404
4-[2-[[5-chloro-2-(ethylamino)benzoyl]amino]ethyl]benzoic acid
CID 70530914
ethyl 4-[2-[[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chlorobenzoyl]amino]ethyl]benzoate
CID 12784569
5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
CID 7179760

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid (CID 12919525) is 4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid is CC1CC(C)CN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The InChIKey is VYVITXCBCOLLKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-15-11-16(2)14-26(13-15)21-8-7-19(24)12-20(21)22(27)25-10-9-17-3-5-18(6-4-17)23(28)29/h3-8,12,15-16H,9-11,13-14H2,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid has a molecular weight of 414.93 g/mol, XLogP of 4.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 12919525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).