(E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide

C21H26N2O3 — CID 110832360

IUPAC(E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide
SMILESCC(=O)c1ccc(NC(=O)/C=C(\C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H26N2O3/c1-15(21(26)22-13-12-17-6-4-3-5-7-17)14-20(25)23-19-10-8-18(9-11-19)16(2)24/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,22,26)(H,23,25)/b15-14+
InChIKeyRVGBPVBOFXCIRU-CCEZHUSRSA-N
MW354.45 g/mol
LogP3.78
Rot. Bonds7

About (E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide

(E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide (PubChem CID 110832360) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is (E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide.

Molecular Properties

Compound Name(E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide
PubChem CID110832360
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name(E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide
SMILESCC(=O)c1ccc(NC(=O)/C=C(\C)C(=O)NCCC2=CCCCC2)cc1
InChIInChI=1S/C21H26N2O3/c1-15(21(26)22-13-12-17-6-4-3-5-7-17)14-20(25)23-19-10-8-18(9-11-19)16(2)24/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,22,26)(H,23,25)/b15-14+
InChIKeyRVGBPVBOFXCIRU-CCEZHUSRSA-N
XLogP3.78
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-acetylphenyl)-1-N-[2-(cyclohexen-1-yl)ethyl]benzene-1,4-dicarboxamide
CID 109045058
N-(4-acetylphenyl)-N'-[2-(cyclohexen-1-yl)ethyl]-2,2-dimethylpropanediamide
CID 108959402
4-acetamido-N-[2-(cyclohexen-1-yl)ethyl]benzamide
CID 27666318
N'-(3-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 108984198
methyl 4-[2-(cyclohexen-1-yl)ethylcarbamothioylamino]benzoate
CID 726367
6-(4-acetylanilino)-N-[2-(cyclohexen-1-yl)ethyl]pyridazine-3-carboxamide
CID 109113689
1-(4-chlorophenyl)-3-[2-(cyclohexen-1-yl)ethyl]urea
CID 703714
N-[2-(cyclohexen-1-yl)ethyl]-N'-(4-ethylphenyl)propanediamide
CID 108942962
N-[2-(cyclohexen-1-yl)ethyl]-N'-(3,4-dimethoxyphenyl)oxamide
CID 7585267
N-[4-[2-(cyclohexen-1-yl)ethylcarbamoyl]phenyl]-5-ethyl-1,3,4-thiadiazole-2-carboxamide
CID 46327670
N-[2-(cyclohexen-1-yl)ethyl]-N'-[4-(4-methylpiperidin-1-yl)phenyl]oxamide
CID 108984207
(E)-N'-(4-acetylphenyl)-N-(1,3-benzodioxol-5-ylmethyl)-2-methylbut-2-enediamide
CID 110832348

Frequently Asked Questions

What is the IUPAC name of (E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide?
The IUPAC name of (E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide (CID 110832360) is (E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide.
What is the SMILES notation for (E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide?
The canonical SMILES for (E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide is CC(=O)c1ccc(NC(=O)/C=C(\C)C(=O)NCCC2=CCCCC2)cc1.
What is the InChIKey of (E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide?
The InChIKey is RVGBPVBOFXCIRU-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15(21(26)22-13-12-17-6-4-3-5-7-17)14-20(25)23-19-10-8-18(9-11-19)16(2)24/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,22,26)(H,23,25)/b15-14+.
What are the key properties of (E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide?
(E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide has a molecular weight of 354.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(4-acetylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]-2-methylbut-2-enediamide is sourced from PubChem (CID 110832360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).