[4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone

C15H21ClN2O — CID 114269696

IUPAC[4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone
SMILESCc1cc(C)nc(C(=O)N2CCC(C(C)Cl)CC2)c1
InChIInChI=1S/C15H21ClN2O/c1-10-8-11(2)17-14(9-10)15(19)18-6-4-13(5-7-18)12(3)16/h8-9,12-13H,4-7H2,1-3H3
InChIKeyMNABMSFLXBOYOF-UHFFFAOYSA-N
MW280.80 g/mol
LogP3.18
Rot. Bonds2

About [4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone

[4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone (PubChem CID 114269696) has the molecular formula C15H21ClN2O and a molecular weight of 280.80 g/mol. Its IUPAC name is [4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone
PubChem CID114269696
Molecular FormulaC15H21ClN2O
Molecular Weight280.80 g/mol
Exact Mass280.13
IUPAC Name[4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone
SMILESCc1cc(C)nc(C(=O)N2CCC(C(C)Cl)CC2)c1
InChIInChI=1S/C15H21ClN2O/c1-10-8-11(2)17-14(9-10)15(19)18-6-4-13(5-7-18)12(3)16/h8-9,12-13H,4-7H2,1-3H3
InChIKeyMNABMSFLXBOYOF-UHFFFAOYSA-N
XLogP3.18
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 53.18
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

[4-(1-chloroethyl)piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 106838767
[4-(1-chloroethyl)piperidin-1-yl]-(3,6-dimethylpyridazin-4-yl)methanone
CID 106838983
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 106838914
(4,6-dimethyl-2-pyridinyl)-[(3R)-3-methylpiperazin-1-yl]methanone
CID 114269672
[4-(1-chloroethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 114033541
[4-(1-chloroethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107673269
2-[4-(1-chloroethyl)piperidin-1-yl]-4,6-dimethylpyrimidine
CID 106838422
(3,5-dimethylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 21025498
[4-(1-chloroethyl)piperidin-1-yl]-(3,4-dihydroxyphenyl)methanone
CID 107729122
[4-(1-chloroethyl)piperidin-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 106838877
[4-(1-chloroethyl)piperidin-1-yl]-(2,5-dichlorothiophen-3-yl)methanone
CID 107966408
[4-(1-chloroethyl)piperidin-1-yl]-(3-chlorophenyl)methanone
CID 106839026

Frequently Asked Questions

What is the IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone?
The IUPAC name of [4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone (CID 114269696) is [4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone.
What is the SMILES notation for [4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone?
The canonical SMILES for [4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone is Cc1cc(C)nc(C(=O)N2CCC(C(C)Cl)CC2)c1.
What is the InChIKey of [4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone?
The InChIKey is MNABMSFLXBOYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O/c1-10-8-11(2)17-14(9-10)15(19)18-6-4-13(5-7-18)12(3)16/h8-9,12-13H,4-7H2,1-3H3.
What are the key properties of [4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone?
[4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone has a molecular weight of 280.80 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-chloroethyl)piperidin-1-yl]-(4,6-dimethyl-2-pyridinyl)methanone is sourced from PubChem (CID 114269696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).