4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid

C27H27ClN2O3 — CID 3021466

IUPAC4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)NC(c1ccc(Cl)cc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C27H27ClN2O3/c28-22-14-12-20(13-15-22)26(23-6-2-3-7-24(23)30-16-4-1-5-17-30)29-25(31)18-19-8-10-21(11-9-19)27(32)33/h2-3,6-15,26H,1,4-5,16-18H2,(H,29,31)(H,32,33)
InChIKeyPHCBSBUTMGVSJN-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.48
Rot. Bonds7

About 4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid

4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (PubChem CID 3021466) has the molecular formula C27H27ClN2O3 and a molecular weight of 462.98 g/mol. Its IUPAC name is 4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
PubChem CID3021466
Molecular FormulaC27H27ClN2O3
Molecular Weight462.98 g/mol
Exact Mass462.17
IUPAC Name4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)NC(c1ccc(Cl)cc1)c1ccccc1N1CCCCC1
InChIInChI=1S/C27H27ClN2O3/c28-22-14-12-20(13-15-22)26(23-6-2-3-7-24(23)30-16-4-1-5-17-30)29-25(31)18-19-8-10-21(11-9-19)27(32)33/h2-3,6-15,26H,1,4-5,16-18H2,(H,29,31)(H,32,33)
InChIKeyPHCBSBUTMGVSJN-UHFFFAOYSA-N
XLogP5.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Rebamipide
CID 5042
2-(4-Amylcinnamoyl)amino-4-chlorobenzoic acid
CID 6438389
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
Rebamipide, (R)-
CID 969464
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid (CID 3021466) is 4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is O=C(Cc1ccc(C(=O)O)cc1)NC(c1ccc(Cl)cc1)c1ccccc1N1CCCCC1.
What is the InChIKey of 4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is PHCBSBUTMGVSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN2O3/c28-22-14-12-20(13-15-22)26(23-6-2-3-7-24(23)30-16-4-1-5-17-30)29-25(31)18-19-8-10-21(11-9-19)27(32)33/h2-3,6-15,26H,1,4-5,16-18H2,(H,29,31)(H,32,33).
What are the key properties of 4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid?
4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 462.98 g/mol, XLogP of 5.48, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(4-chlorophenyl)-(2-piperidin-1-ylphenyl)methyl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 3021466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).