4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid

C17H24ClNO3 — CID 87664259

IUPAC4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid
SMILESCc1cc(OCCCC2CCN(Cl)CC2)cc(C)c1C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-12-10-15(11-13(2)16(12)17(20)21)22-9-3-4-14-5-7-19(18)8-6-14/h10-11,14H,3-9H2,1-2H3,(H,20,21)
InChIKeyVTNQIMMVVGLPOP-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.03
Rot. Bonds6

About 4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid

4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid (PubChem CID 87664259) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is 4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid.

Molecular Properties

Compound Name4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid
PubChem CID87664259
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Name4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid
SMILESCc1cc(OCCCC2CCN(Cl)CC2)cc(C)c1C(=O)O
InChIInChI=1S/C17H24ClNO3/c1-12-10-15(11-13(2)16(12)17(20)21)22-9-3-4-14-5-7-19(18)8-6-14/h10-11,14H,3-9H2,1-2H3,(H,20,21)
InChIKeyVTNQIMMVVGLPOP-UHFFFAOYSA-N
XLogP4.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid?
The IUPAC name of 4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid (CID 87664259) is 4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid.
What is the SMILES notation for 4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid?
The canonical SMILES for 4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid is Cc1cc(OCCCC2CCN(Cl)CC2)cc(C)c1C(=O)O.
What is the InChIKey of 4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid?
The InChIKey is VTNQIMMVVGLPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-12-10-15(11-13(2)16(12)17(20)21)22-9-3-4-14-5-7-19(18)8-6-14/h10-11,14H,3-9H2,1-2H3,(H,20,21).
What are the key properties of 4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid?
4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid has a molecular weight of 325.84 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-chloropiperidin-4-yl)propoxy]-2,6-dimethylbenzoic acid is sourced from PubChem (CID 87664259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).