4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid

C21H23ClN2O3 — CID 10786420

IUPAC4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)NCc1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C21H23ClN2O3/c22-18-8-9-19(24-10-2-1-3-11-24)17(13-18)14-23-20(25)12-15-4-6-16(7-5-15)21(26)27/h4-9,13H,1-3,10-12,14H2,(H,23,25)(H,26,27)
InChIKeyWJUVDJPEDZHNSL-UHFFFAOYSA-N
MW386.88 g/mol
LogP3.89
Rot. Bonds6

About 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid

4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid (PubChem CID 10786420) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid
PubChem CID10786420
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)NCc1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C21H23ClN2O3/c22-18-8-9-19(24-10-2-1-3-11-24)17(13-18)14-23-20(25)12-15-4-6-16(7-5-15)21(26)27/h4-9,13H,1-3,10-12,14H2,(H,23,25)(H,26,27)
InChIKeyWJUVDJPEDZHNSL-UHFFFAOYSA-N
XLogP3.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2s,4r)-1-Acetyl-4-[(4-Chlorophenyl)amino]-2-Methyl-1,2,3,4-Tetrahydroquinolin-6-Yl]benzoic Acid
CID 52912222
N-[(2-Chlorobiphenyl-4-Yl)methyl]-Beta-Alanyl-N-(3-Carboxyphenyl)-Beta-Alaninamide
CID 121232389
(S)-4-(1-(1-(3-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23634376
(S)-4-(1-(1-(4-chlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23661014
4-chloro-2-[2-[(1S,2S)-2-[[1-[4-(trifluoromethyl)phenyl]piperidine-4-carbonyl]amino]cyclopentyl]ethyl]benzoic acid
CID 132055338
3-Chloro-4-(4-Methyl-2-Oxo-1,2-Dihydroquinolin-7-Yl)benzoic Acid
CID 71576804
(S)-4-(1-(5-chloro-1-(4-(trifluoromethyl)benzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 53325182
2-[3-[4-(3-Chlorophenyl)phenyl]propanoylamino]benzoic acid
CID 122181102
1-(2-Aminobenzoyl)-4-(4-chlorophenyl)-4-piperidinol
CID 851820
2-(3-(2''-Chlorobiphenyl-4-yl)propanamido)benzoicacid
CID 11625092
2-[[2-(2-Acetyl-4-chloroanilino)acetyl]amino]benzoic acid
CID 16221215
2-[[2-(2-Acetyl-4-chloro-5-methylanilino)acetyl]amino]benzoic acid
CID 16221217

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid (CID 10786420) is 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid is O=C(Cc1ccc(C(=O)O)cc1)NCc1cc(Cl)ccc1N1CCCCC1.
What is the InChIKey of 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid?
The InChIKey is WJUVDJPEDZHNSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-18-8-9-19(24-10-2-1-3-11-24)17(13-18)14-23-20(25)12-15-4-6-16(7-5-15)21(26)27/h4-9,13H,1-3,10-12,14H2,(H,23,25)(H,26,27).
What are the key properties of 4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid?
4-[2-[(5-chloro-2-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid has a molecular weight of 386.88 g/mol, XLogP of 3.89, 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-piperidin-1-ylphenyl)methylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10786420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).