2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one

C28H35NO2 — CID 12805058

IUPAC2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCCC1CC1CCCCC1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C28H35NO2/c1-21(24-15-10-16-25(20-24)27(30)23-13-6-3-7-14-23)28(31)29-18-9-8-17-26(29)19-22-11-4-2-5-12-22/h3,6-7,10,13-16,20-22,26H,2,4-5,8-9,11-12,17-19H2,1H3
InChIKeyCXHHGFWXVDGQON-UHFFFAOYSA-N
MW417.59 g/mol
LogP6.37
Rot. Bonds6

About 2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one

2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one (PubChem CID 12805058) has the molecular formula C28H35NO2 and a molecular weight of 417.59 g/mol. Its IUPAC name is 2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one
PubChem CID12805058
Molecular FormulaC28H35NO2
Molecular Weight417.59 g/mol
Exact Mass417.27
IUPAC Name2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one
SMILESCC(C(=O)N1CCCCC1CC1CCCCC1)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C28H35NO2/c1-21(24-15-10-16-25(20-24)27(30)23-13-6-3-7-14-23)28(31)29-18-9-8-17-26(29)19-22-11-4-2-5-12-22/h3,6-7,10,13-16,20-22,26H,2,4-5,8-9,11-12,17-19H2,1H3
InChIKeyCXHHGFWXVDGQON-UHFFFAOYSA-N
XLogP6.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.59
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[3-[1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-2-yl]phenyl]-(3-methylphenyl)methanone
CID 13409089
2-(3-benzoylphenyl)-N-(cyclohexylmethyl)propanamide
CID 46211146
[3-[1-(2-cyclohexylpiperidin-1-yl)propan-2-yl]phenyl]-phenylmethanone
CID 13409085
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-nitrophenyl)propan-1-one
CID 106592035
2-(3-aminophenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 107210059
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(3-fluorophenyl)propan-1-one
CID 119631261
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
1-[2-(2-cyclohexylethyl)piperidin-1-yl]-2-(6-methoxynaphthalen-2-yl)propan-1-one
CID 21431522
CID 66964934
CID 66964934
CID 157056025
CID 157056025
(2R)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 99634273

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one (CID 12805058) is 2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one is CC(C(=O)N1CCCCC1CC1CCCCC1)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one?
The InChIKey is CXHHGFWXVDGQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO2/c1-21(24-15-10-16-25(20-24)27(30)23-13-6-3-7-14-23)28(31)29-18-9-8-17-26(29)19-22-11-4-2-5-12-22/h3,6-7,10,13-16,20-22,26H,2,4-5,8-9,11-12,17-19H2,1H3.
What are the key properties of 2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one?
2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one has a molecular weight of 417.59 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzoylphenyl)-1-[2-(cyclohexylmethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 12805058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).