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

C24H29ClN2O3 — CID 10788686

IUPAC4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
SMILESCCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C24H29ClN2O3/c1-2-6-21(26-23(28)15-17-7-9-18(10-8-17)24(29)30)20-16-19(25)11-12-22(20)27-13-4-3-5-14-27/h7-12,16,21H,2-6,13-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyTVSZIMCWXIAULW-UHFFFAOYSA-N
MW428.96 g/mol
LogP5.23
Rot. Bonds8

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

4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid (PubChem CID 10788686) has the molecular formula C24H29ClN2O3 and a molecular weight of 428.96 g/mol. Its IUPAC name is 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
PubChem CID10788686
Molecular FormulaC24H29ClN2O3
Molecular Weight428.96 g/mol
Exact Mass428.19
IUPAC Name4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid
SMILESCCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C24H29ClN2O3/c1-2-6-21(26-23(28)15-17-7-9-18(10-8-17)24(29)30)20-16-19(25)11-12-22(20)27-13-4-3-5-14-27/h7-12,16,21H,2-6,13-15H2,1H3,(H,26,28)(H,29,30)
InChIKeyTVSZIMCWXIAULW-UHFFFAOYSA-N
XLogP5.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.96
LogP ≤ 55.23
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
(S)-4-(1-(1-(3,4-dichlorobenzyl)indoline-7-carboxamido)ethyl)benzoic acid
CID 23661189
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
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
TM5275free
CID 25174437

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid (CID 10788686) is 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid is CCCC(NC(=O)Cc1ccc(C(=O)O)cc1)c1cc(Cl)ccc1N1CCCCC1.
What is the InChIKey of 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
The InChIKey is TVSZIMCWXIAULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O3/c1-2-6-21(26-23(28)15-17-7-9-18(10-8-17)24(29)30)20-16-19(25)11-12-22(20)27-13-4-3-5-14-27/h7-12,16,21H,2-6,13-15H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid?
4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid has a molecular weight of 428.96 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(5-chloro-2-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 10788686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).