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

C22H25ClN2O3 — CID 10644713

IUPAC4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
SMILESCC1CCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H25ClN2O3/c1-15-9-12-25(13-10-15)20-7-6-18(23)14-19(20)21(26)24-11-8-16-2-4-17(5-3-16)22(27)28/h2-7,14-15H,8-13H2,1H3,(H,24,26)(H,27,28)
InChIKeyRCYDLGFRVFYINU-UHFFFAOYSA-N
MW400.91 g/mol
LogP4.25
Rot. Bonds6

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

4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid (PubChem CID 10644713) has the molecular formula C22H25ClN2O3 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
PubChem CID10644713
Molecular FormulaC22H25ClN2O3
Molecular Weight400.91 g/mol
Exact Mass400.16
IUPAC Name4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
SMILESCC1CCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C22H25ClN2O3/c1-15-9-12-25(13-10-15)20-7-6-18(23)14-19(20)21(26)24-11-8-16-2-4-17(5-3-16)22(27)28/h2-7,14-15H,8-13H2,1H3,(H,24,26)(H,27,28)
InChIKeyRCYDLGFRVFYINU-UHFFFAOYSA-N
XLogP4.25
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid (CID 10644713) is 4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid is CC1CCN(c2ccc(Cl)cc2C(=O)NCCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
The InChIKey is RCYDLGFRVFYINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O3/c1-15-9-12-25(13-10-15)20-7-6-18(23)14-19(20)21(26)24-11-8-16-2-4-17(5-3-16)22(27)28/h2-7,14-15H,8-13H2,1H3,(H,24,26)(H,27,28).
What are the key properties of 4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid?
4-[2-[[5-chloro-2-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid has a molecular weight of 400.91 g/mol, XLogP of 4.25, 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-(4-methylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 10644713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).