4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid

C14H17ClN2O3 — CID 114845024

IUPAC4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid
SMILESCNC(=O)C1CCCCN1c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-16-13(18)11-4-2-3-7-17(11)12-8-9(15)5-6-10(12)14(19)20/h5-6,8,11H,2-4,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyLXFOPPLEISPYQN-UHFFFAOYSA-N
MW296.75 g/mol
LogP2.14
Rot. Bonds3

About 4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid

4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid (PubChem CID 114845024) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid
PubChem CID114845024
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid
SMILESCNC(=O)C1CCCCN1c1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-16-13(18)11-4-2-3-7-17(11)12-8-9(15)5-6-10(12)14(19)20/h5-6,8,11H,2-4,7H2,1H3,(H,16,18)(H,19,20)
InChIKeyLXFOPPLEISPYQN-UHFFFAOYSA-N
XLogP2.14
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 55010109
1-(5-chloro-2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 63094081
4-chloro-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 63081491
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-4-chlorobenzoic acid
CID 63512763
1-[2-chloro-4-[(1R)-1-hydroxyethyl]phenyl]-N-methylpiperidine-2-carboxamide
CID 63371196
1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide
CID 81151277
3-amino-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 115934550
1-(6-chloro-2-pyridinyl)-N-methylpiperidine-2-carboxamide
CID 63585985
1-(3-amino-4-pyridinyl)-N-methylpiperidine-2-carboxamide
CID 54985518
2-(5-carbamoyl-2-methylpiperidin-1-yl)-4-chlorobenzoic acid
CID 114845026
1-(4-amino-2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 54985330
1-(2-bromo-4-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 82797388

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid (CID 114845024) is 4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid is CNC(=O)C1CCCCN1c1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
The InChIKey is LXFOPPLEISPYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-16-13(18)11-4-2-3-7-17(11)12-8-9(15)5-6-10(12)14(19)20/h5-6,8,11H,2-4,7H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid?
4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid has a molecular weight of 296.75 g/mol, XLogP of 2.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 114845024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).