4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid

C19H20ClNO2 — CID 122033759

IUPAC4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H20ClNO2/c20-18-3-1-2-17(12-18)15-8-10-21(11-9-15)13-14-4-6-16(7-5-14)19(22)23/h1-7,12,15H,8-11,13H2,(H,22,23)
InChIKeyXHSABEUBAJNBBC-UHFFFAOYSA-N
MW329.83 g/mol
LogP4.42
Rot. Bonds4

About 4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid

4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 122033759) has the molecular formula C19H20ClNO2 and a molecular weight of 329.83 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID122033759
Molecular FormulaC19H20ClNO2
Molecular Weight329.83 g/mol
Exact Mass329.12
IUPAC Name4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2CCC(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C19H20ClNO2/c20-18-3-1-2-17(12-18)15-8-10-21(11-9-15)13-14-4-6-16(7-5-14)19(22)23/h1-7,12,15H,8-11,13H2,(H,22,23)
InChIKeyXHSABEUBAJNBBC-UHFFFAOYSA-N
XLogP4.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
4-(1-benzylpiperidin-4-yl)benzoic acid
CID 125492559
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
N-hydroxy-4-[(4-phenylpiperidin-1-yl)methyl]benzamide
CID 163366143
4-[[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]methyl]benzoic acid
CID 136549785
4-[[4-(4-fluorophenyl)azepan-1-yl]methyl]benzoic acid
CID 122032607
2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]acetamide
CID 70002970
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
4-(3-methylphenyl)-1-[(4-methylphenyl)methyl]piperidine
CID 143844353
1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
CID 99942167
N-methyl-4-[[(4R)-4-phenylazepan-1-yl]methyl]benzamide
CID 95176105

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid (CID 122033759) is 4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid is O=C(O)c1ccc(CN2CCC(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is XHSABEUBAJNBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO2/c20-18-3-1-2-17(12-18)15-8-10-21(11-9-15)13-14-4-6-16(7-5-14)19(22)23/h1-7,12,15H,8-11,13H2,(H,22,23).
What are the key properties of 4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid?
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 329.83 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 122033759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).