1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

C17H24ClNO — CID 106838871

IUPAC1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(C(C)Cl)CC2)cc1
InChIInChI=1S/C17H24ClNO/c1-13-3-5-15(6-4-13)7-8-17(20)19-11-9-16(10-12-19)14(2)18/h3-6,14,16H,7-12H2,1-2H3
InChIKeyHSFBFMHVDIKOOS-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.79
Rot. Bonds4

About 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one

1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (PubChem CID 106838871) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
PubChem CID106838871
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
SMILESCc1ccc(CCC(=O)N2CCC(C(C)Cl)CC2)cc1
InChIInChI=1S/C17H24ClNO/c1-13-3-5-15(6-4-13)7-8-17(20)19-11-9-16(10-12-19)14(2)18/h3-6,14,16H,7-12H2,1-2H3
InChIKeyHSFBFMHVDIKOOS-UHFFFAOYSA-N
XLogP3.79
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.79
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

3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
3-(4-chlorophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
CID 21025482
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 54878914
2-methyl-N-[1-[3-(4-methylphenyl)propanoyl]piperidin-4-yl]propanamide
CID 110822595
1-[4-(aminomethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 55220018
1-[4-(methylamino)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119559786
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone
CID 106838819
1-[4-(1-chloroethyl)piperidin-1-yl]-2-(3,4-dimethylphenyl)ethanone
CID 106838762
3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112537676
ethyl 4-[3-(4-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 41455579
1-(3-aminopyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one;hydrochloride
CID 119482522
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 103900134

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one (CID 106838871) is 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is Cc1ccc(CCC(=O)N2CCC(C(C)Cl)CC2)cc1.
What is the InChIKey of 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
The InChIKey is HSFBFMHVDIKOOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-13-3-5-15(6-4-13)7-8-17(20)19-11-9-16(10-12-19)14(2)18/h3-6,14,16H,7-12H2,1-2H3.
What are the key properties of 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one?
1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one has a molecular weight of 293.84 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-chloroethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 106838871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).