2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid

C21H24ClNO2 — CID 154251085

IUPAC2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid
SMILESCC(Cc1ccccc1C(=O)O)c1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C21H24ClNO2/c1-15(13-17-7-3-4-8-18(17)21(24)25)16-9-10-20(19(22)14-16)23-11-5-2-6-12-23/h3-4,7-10,14-15H,2,5-6,11-13H2,1H3,(H,24,25)
InChIKeyFQBKDPZMBGJVCD-UHFFFAOYSA-N
MW357.88 g/mol
LogP5.37
Rot. Bonds5

About 2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid

2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid (PubChem CID 154251085) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is 2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid
PubChem CID154251085
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid
SMILESCC(Cc1ccccc1C(=O)O)c1ccc(N2CCCCC2)c(Cl)c1
InChIInChI=1S/C21H24ClNO2/c1-15(13-17-7-3-4-8-18(17)21(24)25)16-9-10-20(19(22)14-16)23-11-5-2-6-12-23/h3-4,7-10,14-15H,2,5-6,11-13H2,1H3,(H,24,25)
InChIKeyFQBKDPZMBGJVCD-UHFFFAOYSA-N
XLogP5.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-4-(1-hydroxypropan-2-yl)phenyl]piperidin-3-one
CID 154126949
N-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]propane-2-sulfonamide
CID 57015700
3-chloro-4-piperidin-1-ylbenzoic acid
CID 18956231
4-(azocan-1-yl)-3-chlorobenzoic acid
CID 63088316
2-amino-2-(3-chloro-4-pyrrolidin-1-ylphenyl)acetic acid
CID 77128938
1-[2-chloro-4-[4-[2-(3-chloro-4-piperidin-1-ylphenyl)heptan-4-yloxy]heptan-2-yl]phenyl]piperidine
CID 154388269
2-piperidin-1-yl-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981819
2-(3-amino-4-piperidin-1-ylphenyl)propan-1-ol
CID 154114930
N-[1-(3-chloro-4-piperidin-1-ylphenyl)ethyl]propan-1-amine
CID 62908479
2-[(2R)-2-aminopropyl]benzoic acid
CID 20581914
5-chloro-N-[2-(4-hydroxyphenyl)propyl]-2-piperidin-1-ylbenzamide
CID 69404682
1-[4-[(1R)-1-aminoethyl]-2-chlorophenyl]piperidine-3-carboxamide
CID 78936080

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid?
The IUPAC name of 2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid (CID 154251085) is 2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid?
The canonical SMILES for 2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid is CC(Cc1ccccc1C(=O)O)c1ccc(N2CCCCC2)c(Cl)c1.
What is the InChIKey of 2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid?
The InChIKey is FQBKDPZMBGJVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-15(13-17-7-3-4-8-18(17)21(24)25)16-9-10-20(19(22)14-16)23-11-5-2-6-12-23/h3-4,7-10,14-15H,2,5-6,11-13H2,1H3,(H,24,25).
What are the key properties of 2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid?
2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid has a molecular weight of 357.88 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloro-4-piperidin-1-ylphenyl)propyl]benzoic acid is sourced from PubChem (CID 154251085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).