[4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone

C22H35NO — CID 158137555

IUPAC[4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)N2CCC(CCCCC(C)(C)C)CC2)c1
InChIInChI=1S/C22H35NO/c1-5-18-10-8-11-20(17-18)21(24)23-15-12-19(13-16-23)9-6-7-14-22(2,3)4/h8,10-11,17,19H,5-7,9,12-16H2,1-4H3
InChIKeyPXHRLDQNEZSVKB-UHFFFAOYSA-N
MW329.53 g/mol
LogP5.71
Rot. Bonds6

About [4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone

[4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone (PubChem CID 158137555) has the molecular formula C22H35NO and a molecular weight of 329.53 g/mol. Its IUPAC name is [4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone.

Molecular Properties

Compound Name[4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone
PubChem CID158137555
Molecular FormulaC22H35NO
Molecular Weight329.53 g/mol
Exact Mass329.27
IUPAC Name[4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone
SMILESCCc1cccc(C(=O)N2CCC(CCCCC(C)(C)C)CC2)c1
InChIInChI=1S/C22H35NO/c1-5-18-10-8-11-20(17-18)21(24)23-15-12-19(13-16-23)9-6-7-14-22(2,3)4/h8,10-11,17,19H,5-7,9,12-16H2,1-4H3
InChIKeyPXHRLDQNEZSVKB-UHFFFAOYSA-N
XLogP5.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.53
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-hydroxyethyl)piperidin-1-yl]-[3-(3-hydroxy-3-methylbutyl)phenyl]methanone
CID 70783319
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178
azepan-1-yl-(3-ethylphenyl)methanone
CID 59382478
[4-[3-[1-(3-methoxybenzoyl)piperidin-4-yl]propyl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 23790808
3-(4-ethylpiperidine-1-carbonyl)benzoic acid
CID 61421711
ethane;(3-ethylphenyl)-morpholin-4-ylmethanone
CID 143725238
phenyl-[4-(3-phenylpropyl)piperidin-1-yl]methanone
CID 168948503
[3-(3,3-dimethylbutyl)phenyl]-morpholin-4-ylmethanone
CID 147198706
4-butyl-N-[[3-(pyrrolidine-1-carbonyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 55722351
[3-(2,2-dimethylpentyl)phenyl]-piperidin-1-ylmethanone
CID 126764258
(3-chlorophenyl)-(4-propylazepan-1-yl)methanone
CID 142181487
[4-(diethylaminomethyl)piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 51082943

Frequently Asked Questions

What is the IUPAC name of [4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone?
The IUPAC name of [4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone (CID 158137555) is [4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone.
What is the SMILES notation for [4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone?
The canonical SMILES for [4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone is CCc1cccc(C(=O)N2CCC(CCCCC(C)(C)C)CC2)c1.
What is the InChIKey of [4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone?
The InChIKey is PXHRLDQNEZSVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO/c1-5-18-10-8-11-20(17-18)21(24)23-15-12-19(13-16-23)9-6-7-14-22(2,3)4/h8,10-11,17,19H,5-7,9,12-16H2,1-4H3.
What are the key properties of [4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone?
[4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone has a molecular weight of 329.53 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5-dimethylhexyl)piperidin-1-yl]-(3-ethylphenyl)methanone is sourced from PubChem (CID 158137555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).