4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid

C15H19ClN2O3 — CID 62210412

IUPAC4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid
SMILESO=C(CCC1CCNCC1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H19ClN2O3/c16-12-3-2-11(15(20)21)9-13(12)18-14(19)4-1-10-5-7-17-8-6-10/h2-3,9-10,17H,1,4-8H2,(H,18,19)(H,20,21)
InChIKeyAVFGLOIFPWKYCH-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.76
Rot. Bonds5

About 4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid

4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid (PubChem CID 62210412) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid
PubChem CID62210412
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid
SMILESO=C(CCC1CCNCC1)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C15H19ClN2O3/c16-12-3-2-11(15(20)21)9-13(12)18-14(19)4-1-10-5-7-17-8-6-10/h2-3,9-10,17H,1,4-8H2,(H,18,19)(H,20,21)
InChIKeyAVFGLOIFPWKYCH-UHFFFAOYSA-N
XLogP2.76
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,4-dichlorophenyl)-3-piperidin-4-ylpropanamide
CID 62210490
4-chloro-3-[(2-piperidin-3-ylacetyl)amino]benzoic acid
CID 62675976
N-(3,5-dichloro-4-hydroxyphenyl)-3-piperidin-4-ylpropanamide
CID 107680294
N-(2,6-dichlorophenyl)-3-piperidin-4-ylpropanamide
CID 65468978
N-(4-chloro-3-cyanophenyl)-3-piperidin-4-ylpropanamide
CID 62210704
3-fluoro-4-[(2-piperidin-4-ylacetyl)amino]benzoic acid
CID 63188094
3-(3-cyclopentylpropanoylamino)-4-fluorobenzoic acid
CID 60748335
N-(2,6-dichloro-3-methylphenyl)-3-piperidin-4-ylpropanamide
CID 62211874
4-chloro-3-[[2-[3-(hydroxymethyl)pyrrolidin-1-yl]acetyl]amino]benzoic acid
CID 115965515
4-chloro-3-[[2-(cyclopentylmethylsulfanyl)acetyl]amino]benzoic acid
CID 63118862
N-(2-methylphenyl)-3-piperidin-4-ylpropanamide
CID 62210327
N-(2-cyano-4-fluorophenyl)-3-piperidin-4-ylpropanamide
CID 82016419

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid (CID 62210412) is 4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid is O=C(CCC1CCNCC1)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid?
The InChIKey is AVFGLOIFPWKYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c16-12-3-2-11(15(20)21)9-13(12)18-14(19)4-1-10-5-7-17-8-6-10/h2-3,9-10,17H,1,4-8H2,(H,18,19)(H,20,21).
What are the key properties of 4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid?
4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid has a molecular weight of 310.78 g/mol, XLogP of 2.76, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(3-piperidin-4-ylpropanoylamino)benzoic acid is sourced from PubChem (CID 62210412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).