1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one

C16H22ClNO — CID 114683007

IUPAC1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCC(Cl)C(C)C1
InChIInChI=1S/C16H22ClNO/c1-12-5-3-4-6-14(12)7-8-16(19)18-10-9-15(17)13(2)11-18/h3-6,13,15H,7-11H2,1-2H3
InChIKeyTXAXBPNADXLHLX-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.40
Rot. Bonds3

About 1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one

1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one (PubChem CID 114683007) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is 1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
PubChem CID114683007
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC Name1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCC(Cl)C(C)C1
InChIInChI=1S/C16H22ClNO/c1-12-5-3-4-6-14(12)7-8-16(19)18-10-9-15(17)13(2)11-18/h3-6,13,15H,7-11H2,1-2H3
InChIKeyTXAXBPNADXLHLX-UHFFFAOYSA-N
XLogP3.40
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.40
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

1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114509852
1-(4-chloro-3-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 114683070
3-(2-methylphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418972
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid
CID 166317343
1-(3-amino-5-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 79994133
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
CID 119520075
1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 80668955
1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone
CID 114682990
1-[4-(2-hydroxyethoxy)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 82015841
1-(4-chloro-3-methylpiperidin-1-yl)-2-naphthalen-2-ylethanone
CID 114682890
1-(3-chloro-8-azabicyclo[3.2.1]octan-8-yl)-3-(2-methylphenyl)propan-1-one
CID 63764546

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one (CID 114683007) is 1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1CCC(Cl)C(C)C1.
What is the InChIKey of 1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one?
The InChIKey is TXAXBPNADXLHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c1-12-5-3-4-6-14(12)7-8-16(19)18-10-9-15(17)13(2)11-18/h3-6,13,15H,7-11H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one?
1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one has a molecular weight of 279.81 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 114683007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).