1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one

C19H29NO — CID 54177221

IUPAC1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one
SMILESCc1cc(C)cc(C(=O)CCCCCN2CCCCC2)c1
InChIInChI=1S/C19H29NO/c1-16-13-17(2)15-18(14-16)19(21)9-5-3-6-10-20-11-7-4-8-12-20/h13-15H,3-12H2,1-2H3
InChIKeyHTEROYVSZNSQQD-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.53
Rot. Bonds7

About 1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one

1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one (PubChem CID 54177221) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one
PubChem CID54177221
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one
SMILESCc1cc(C)cc(C(=O)CCCCCN2CCCCC2)c1
InChIInChI=1S/C19H29NO/c1-16-13-17(2)15-18(14-16)19(21)9-5-3-6-10-20-11-7-4-8-12-20/h13-15H,3-12H2,1-2H3
InChIKeyHTEROYVSZNSQQD-UHFFFAOYSA-N
XLogP4.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.53
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-4-methylphenyl)-6-piperidin-1-ylhexan-1-one
CID 54134495
3,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 142245309
5-(azepan-1-yl)-1-naphthalen-2-ylpentan-1-one
CID 59229826
6-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]hexan-1-one
CID 54339504
1-(4-ethynylphenyl)-5-piperidin-1-ylpentan-1-one
CID 158323866
1-(5-methyl-1,3-thiazol-2-yl)-6-piperidin-1-ylhexan-1-one
CID 123136795
4-piperidin-1-yl-1-(4-propan-2-ylphenyl)butan-1-one
CID 70436740
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
N-(3,5-dimethylphenyl)-3-piperidin-1-ylpropanamide
CID 771509
1-(3,5-dimethylphenyl)-3-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
CID 116638047
4-(azepan-1-yl)-N-(2,4,6-trimethylphenyl)butanamide
CID 3078502
1-(3,5-dimethylphenyl)hex-5-yn-1-one
CID 115798384

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one (CID 54177221) is 1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one is Cc1cc(C)cc(C(=O)CCCCCN2CCCCC2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one?
The InChIKey is HTEROYVSZNSQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO/c1-16-13-17(2)15-18(14-16)19(21)9-5-3-6-10-20-11-7-4-8-12-20/h13-15H,3-12H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one?
1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one has a molecular weight of 287.45 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-6-piperidin-1-ylhexan-1-one is sourced from PubChem (CID 54177221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).