1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one

C17H24ClNO — CID 63395665

IUPAC1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CCCC(CCCl)C2)c1
InChIInChI=1S/C17H24ClNO/c1-14-4-2-5-15(12-14)7-8-17(20)19-11-3-6-16(13-19)9-10-18/h2,4-5,12,16H,3,6-11,13H2,1H3
InChIKeyCNQYYXGZJLOOPO-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.80
Rot. Bonds5

About 1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one

1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one (PubChem CID 63395665) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
PubChem CID63395665
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
SMILESCc1cccc(CCC(=O)N2CCCC(CCCl)C2)c1
InChIInChI=1S/C17H24ClNO/c1-14-4-2-5-15(12-14)7-8-17(20)19-11-3-6-16(13-19)9-10-18/h2,4-5,12,16H,3,6-11,13H2,1H3
InChIKeyCNQYYXGZJLOOPO-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-N-[[(3R)-1-[3-(3-methylphenyl)propanoyl]piperidin-3-yl]methyl]propanamide
CID 95334060
1-[3-(2-chloroethyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 63396050
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
3-[1-[3-(3,5-dimethylphenyl)propanoyl]piperidin-3-yl]propanoic acid
CID 120536676
3-(3-methylphenyl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 134000175
1-(3,4-dimethylpiperazin-1-yl)-3-(3-methylphenyl)propan-1-one
CID 110707634
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 55220165
1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 55187996
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 110797482
1-[3-(bromomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 80660782
1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 45196713
1-[(3S)-3-aminopiperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 124628214

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The IUPAC name of 1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one (CID 63395665) is 1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one is Cc1cccc(CCC(=O)N2CCCC(CCCl)C2)c1.
What is the InChIKey of 1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one?
The InChIKey is CNQYYXGZJLOOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-14-4-2-5-15(12-14)7-8-17(20)19-11-3-6-16(13-19)9-10-18/h2,4-5,12,16H,3,6-11,13H2,1H3.
What are the key properties of 1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one?
1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one has a molecular weight of 293.84 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloroethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one is sourced from PubChem (CID 63395665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).