(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone

C14H18ClNO2 — CID 55183162

IUPAC(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(Cl)CC2)ccc1C
InChIInChI=1S/C14H18ClNO2/c1-10-3-4-11(9-13(10)18-2)14(17)16-7-5-12(15)6-8-16/h3-4,9,12H,5-8H2,1-2H3
InChIKeyPXYLEBDLXWLTHB-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.85
Rot. Bonds2

About (4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone

(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone (PubChem CID 55183162) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
PubChem CID55183162
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCC(Cl)CC2)ccc1C
InChIInChI=1S/C14H18ClNO2/c1-10-3-4-11(9-13(10)18-2)14(17)16-7-5-12(15)6-8-16/h3-4,9,12H,5-8H2,1-2H3
InChIKeyPXYLEBDLXWLTHB-UHFFFAOYSA-N
XLogP2.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone?
The IUPAC name of (4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone (CID 55183162) is (4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone.
What is the SMILES notation for (4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone?
The canonical SMILES for (4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone is COc1cc(C(=O)N2CCC(Cl)CC2)ccc1C.
What is the InChIKey of (4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone?
The InChIKey is PXYLEBDLXWLTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10-3-4-11(9-13(10)18-2)14(17)16-7-5-12(15)6-8-16/h3-4,9,12H,5-8H2,1-2H3.
What are the key properties of (4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone?
(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone has a molecular weight of 267.76 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone is sourced from PubChem (CID 55183162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).