1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one

C18H26ClNO — CID 54134495

IUPAC1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one
SMILESCc1ccc(C(=O)CCCCCN2CCCCC2)c(Cl)c1
InChIInChI=1S/C18H26ClNO/c1-15-9-10-16(17(19)14-15)18(21)8-4-2-5-11-20-12-6-3-7-13-20/h9-10,14H,2-8,11-13H2,1H3
InChIKeyFDKVHPMQGNTGEB-UHFFFAOYSA-N
MW307.86 g/mol
LogP4.88
Rot. Bonds7

About 1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one

1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one (PubChem CID 54134495) has the molecular formula C18H26ClNO and a molecular weight of 307.86 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one
PubChem CID54134495
Molecular FormulaC18H26ClNO
Molecular Weight307.86 g/mol
Exact Mass307.17
IUPAC Name1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one
SMILESCc1ccc(C(=O)CCCCCN2CCCCC2)c(Cl)c1
InChIInChI=1S/C18H26ClNO/c1-15-9-10-16(17(19)14-15)18(21)8-4-2-5-11-20-12-6-3-7-13-20/h9-10,14H,2-8,11-13H2,1H3
InChIKeyFDKVHPMQGNTGEB-UHFFFAOYSA-N
XLogP4.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.86
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-5-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050177
1-(2-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylbutan-1-one
CID 58514896
1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54177221
1-(2-chloro-4-methylphenyl)butan-1-one
CID 13175615
1-(2,5-dimethylphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82050255
2-(azocan-1-yl)-1-(2,4-dimethylphenyl)ethanone
CID 43219875
1-(2-aminophenyl)-6-piperidin-1-ylhexan-1-one
CID 54276686
1-(4-bromo-2-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 82779231
1-(2-chloro-4-methylphenyl)-3-cyclopropylpropan-1-one
CID 106865007
1-[4-amino-5-chloro-2-[(3,5-dimethylphenyl)methoxy]phenyl]-5-piperidin-1-ylpentan-1-one
CID 19081989
1-naphthalen-1-yl-6-piperidin-1-ylhexan-1-one
CID 54160942
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one (CID 54134495) is 1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one is Cc1ccc(C(=O)CCCCCN2CCCCC2)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one?
The InChIKey is FDKVHPMQGNTGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO/c1-15-9-10-16(17(19)14-15)18(21)8-4-2-5-11-20-12-6-3-7-13-20/h9-10,14H,2-8,11-13H2,1H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one?
1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one has a molecular weight of 307.86 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-6-piperidin-1-ylhexan-1-one is sourced from PubChem (CID 54134495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).