4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid

C18H23NO4 — CID 23642199

IUPAC4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cccc(C(=O)NCC2CCCCC2)c1
InChIInChI=1S/C18H23NO4/c20-16(9-10-17(21)22)14-7-4-8-15(11-14)18(23)19-12-13-5-2-1-3-6-13/h4,7-8,11,13H,1-3,5-6,9-10,12H2,(H,19,23)(H,21,22)
InChIKeyAVZOKZJPKBZACX-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.04
Rot. Bonds7

About 4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid

4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid (PubChem CID 23642199) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid
PubChem CID23642199
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)c1cccc(C(=O)NCC2CCCCC2)c1
InChIInChI=1S/C18H23NO4/c20-16(9-10-17(21)22)14-7-4-8-15(11-14)18(23)19-12-13-5-2-1-3-6-13/h4,7-8,11,13H,1-3,5-6,9-10,12H2,(H,19,23)(H,21,22)
InChIKeyAVZOKZJPKBZACX-UHFFFAOYSA-N
XLogP3.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 43371334
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3-[3-(cyclopentylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 76906659
N-(cyclobutylmethyl)-3-[(Z)-N'-hydroxycarbamimidoyl]benzamide
CID 43298902
N-(cyclohexylmethyl)-3,4-dimethylbenzamide
CID 55349047
3-(2-aminoethyl)-N-(cyclobutylmethyl)benzamide
CID 62592961
N-(cyclohexylmethyl)-3-(tetrazol-1-yl)benzamide
CID 42997884
6-bromo-N-(cyclohexylmethyl)naphthalene-2-carboxamide
CID 115353943
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 4-oxo-4-phenylbutanoate
CID 46794502
N-(cyclohexylmethyl)-4-iodobenzamide
CID 42992498
N-(cyclopentylmethyl)-2-oxo-1H-pyridine-4-carboxamide
CID 103762861
3-amino-N-(cyclohexylmethyl)-4-methylbenzamide
CID 43371353

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid (CID 23642199) is 4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid is O=C(O)CCC(=O)c1cccc(C(=O)NCC2CCCCC2)c1.
What is the InChIKey of 4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid?
The InChIKey is AVZOKZJPKBZACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-16(9-10-17(21)22)14-7-4-8-15(11-14)18(23)19-12-13-5-2-1-3-6-13/h4,7-8,11,13H,1-3,5-6,9-10,12H2,(H,19,23)(H,21,22).
What are the key properties of 4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid?
4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid has a molecular weight of 317.39 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylmethylcarbamoyl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 23642199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).