[3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone

C21H25NO — CID 140585174

IUPAC[3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone
SMILESCC(c1cccc(C(=O)c2ccccn2)c1)C1(C)CCCCC1
InChIInChI=1S/C21H25NO/c1-16(21(2)12-5-3-6-13-21)17-9-8-10-18(15-17)20(23)19-11-4-7-14-22-19/h4,7-11,14-16H,3,5-6,12-13H2,1-2H3
InChIKeyBCMYTNRKFNHFNH-UHFFFAOYSA-N
MW307.44 g/mol
LogP5.39
Rot. Bonds4

About [3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone

[3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone (PubChem CID 140585174) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is [3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone
PubChem CID140585174
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name[3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone
SMILESCC(c1cccc(C(=O)c2ccccn2)c1)C1(C)CCCCC1
InChIInChI=1S/C21H25NO/c1-16(21(2)12-5-3-6-13-21)17-9-8-10-18(15-17)20(23)19-11-4-7-14-22-19/h4,7-11,14-16H,3,5-6,12-13H2,1-2H3
InChIKeyBCMYTNRKFNHFNH-UHFFFAOYSA-N
XLogP5.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-methylcyclohexyl)ethylbenzene
CID 139768950
3-(pyridine-2-carbonyl)benzenesulfonyl fluoride
CID 165460462
2-(3-benzoylphenyl)-3-methylbutanoic acid
CID 134119890
N-(1-methylcyclobutyl)pyridine-2-carboxamide
CID 175814951
copper;bis(phenyl(pyridin-2-yl)methanone);diisothiocyanate
CID 139144534
(3,4-dihydroxyphenyl)-pyridin-2-ylmethanone;hydrobromide
CID 3015591
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(3,5-dichlorophenyl)-pyridin-2-ylmethanone
CID 24723586
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
N-[3-(1-aminoethyl)phenyl]pyridine-2-carboxamide
CID 16785087
pyridin-2-yl-[1-tri(propan-2-yl)silylpyrrol-3-yl]methanone
CID 5136133
CID 173156131
CID 173156131

Frequently Asked Questions

What is the IUPAC name of [3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone?
The IUPAC name of [3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone (CID 140585174) is [3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone.
What is the SMILES notation for [3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone?
The canonical SMILES for [3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone is CC(c1cccc(C(=O)c2ccccn2)c1)C1(C)CCCCC1.
What is the InChIKey of [3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone?
The InChIKey is BCMYTNRKFNHFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO/c1-16(21(2)12-5-3-6-13-21)17-9-8-10-18(15-17)20(23)19-11-4-7-14-22-19/h4,7-11,14-16H,3,5-6,12-13H2,1-2H3.
What are the key properties of [3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone?
[3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone has a molecular weight of 307.44 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-(1-methylcyclohexyl)ethyl]phenyl]-pyridin-2-ylmethanone is sourced from PubChem (CID 140585174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).