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

C14H18ClNO2 — CID 63393366

IUPAC(3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(Cl)C2)ccc1C
InChIInChI=1S/C14H18ClNO2/c1-10-5-6-11(8-13(10)18-2)14(17)16-7-3-4-12(15)9-16/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyORGBSKKWXXMAMW-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.85
Rot. Bonds2

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

(3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone (PubChem CID 63393366) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone.

Molecular Properties

Compound Name(3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
PubChem CID63393366
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCC(Cl)C2)ccc1C
InChIInChI=1S/C14H18ClNO2/c1-10-5-6-11(8-13(10)18-2)14(17)16-7-3-4-12(15)9-16/h5-6,8,12H,3-4,7,9H2,1-2H3
InChIKeyORGBSKKWXXMAMW-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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Related Compounds

[(3S)-3-hydroxypiperidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 93033672
(4-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 55183162
(3-chloropiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone
CID 63393138
(4-methoxy-3-methylphenyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 95970544
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
[3-(2-hydroxyethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 115746621
(3-chloropyrrolidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79733149
(4-cyclohexylpiperazin-1-yl)-(3-methoxy-4-methylphenyl)methanone
CID 142234561
[3-(2-aminoethyl)pyrrolidin-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 114802000
(3,4-dimethoxyphenyl)-[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 42509571
(3-chloropyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 63394230
(3-chloropiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 63393046

Frequently Asked Questions

What is the IUPAC name of (3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone?
The IUPAC name of (3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone (CID 63393366) is (3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone.
What is the SMILES notation for (3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone?
The canonical SMILES for (3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone is COc1cc(C(=O)N2CCCC(Cl)C2)ccc1C.
What is the InChIKey of (3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone?
The InChIKey is ORGBSKKWXXMAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10-5-6-11(8-13(10)18-2)14(17)16-7-3-4-12(15)9-16/h5-6,8,12H,3-4,7,9H2,1-2H3.
What are the key properties of (3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone?
(3-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 (3-chloropiperidin-1-yl)-(3-methoxy-4-methylphenyl)methanone is sourced from PubChem (CID 63393366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).