3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C18H23NO3 — CID 23910468

IUPAC3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NC(C)c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C18H23NO3/c1-11-9-15(16(18(21)22)10-12(11)2)17(20)19-13(3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyUWIUTSDQMMPFTC-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.31
Rot. Bonds4

About 3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 23910468) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID23910468
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC1=C(C)CC(C(=O)NC(C)c2ccccc2)C(C(=O)O)C1
InChIInChI=1S/C18H23NO3/c1-11-9-15(16(18(21)22)10-12(11)2)17(20)19-13(3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-10H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyUWIUTSDQMMPFTC-UHFFFAOYSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-6-(benzhydrylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 1139576
(1S,6R)-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 103710093
2-[1-(4-methylphenyl)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974742
1-N,4-N-bis[(1S)-1-phenylethyl]cyclohexane-1,4-dicarboxamide
CID 40636599
N-(1-phenylethyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 3272708
(1S,6R)-3,4-dimethyl-6-[[(2S)-4-phenylbutan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7409293
(1R,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 124714365
(1S,6R)-6-[[(R)-(4-methoxyphenyl)-phenylmethyl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 27000371
cis-(1R,2R)-2-ethyl-N-[(1S)-1-phenylethyl]cyclopropane-1-carboxamide
CID 134523878
1-N-tert-butyl-2-N-(1-phenylethyl)cyclopropane-1,2-dicarboxamide
CID 109135625
cis-(1R,2R)-2-ethyl-N-(1-phenylethyl)cyclopropane-1-carboxamide
CID 134523880
2-amino-N-[(1S)-1-phenylethyl]cyclopentane-1-carboxamide
CID 64851455

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 23910468) is 3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC1=C(C)CC(C(=O)NC(C)c2ccccc2)C(C(=O)O)C1.
What is the InChIKey of 3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UWIUTSDQMMPFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-11-9-15(16(18(21)22)10-12(11)2)17(20)19-13(3)14-7-5-4-6-8-14/h4-8,13,15-16H,9-10H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-6-(1-phenylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 23910468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).