(E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide

C21H30N2O2 — CID 42946351

IUPAC(E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide
SMILESCC(C)C(NC(=O)/C=C/C(=O)N(C)C1CCCCC1)c1ccccc1
InChIInChI=1S/C21H30N2O2/c1-16(2)21(17-10-6-4-7-11-17)22-19(24)14-15-20(25)23(3)18-12-8-5-9-13-18/h4,6-7,10-11,14-16,18,21H,5,8-9,12-13H2,1-3H3,(H,22,24)/b15-14+
InChIKeyHULIGYWZUZLVLF-CCEZHUSRSA-N
MW342.48 g/mol
LogP3.85
Rot. Bonds6

About (E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide

(E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide (PubChem CID 42946351) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is (E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide.

Molecular Properties

Compound Name(E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide
PubChem CID42946351
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name(E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide
SMILESCC(C)C(NC(=O)/C=C/C(=O)N(C)C1CCCCC1)c1ccccc1
InChIInChI=1S/C21H30N2O2/c1-16(2)21(17-10-6-4-7-11-17)22-19(24)14-15-20(25)23(3)18-12-8-5-9-13-18/h4,6-7,10-11,14-16,18,21H,5,8-9,12-13H2,1-3H3,(H,22,24)/b15-14+
InChIKeyHULIGYWZUZLVLF-CCEZHUSRSA-N
XLogP3.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[cyclohexyl(methyl)amino]-N-[(1R)-1-phenylethyl]acetamide
CID 8004439
(2R)-2-[[cyclohexyl(methyl)carbamoyl]amino]-2-phenylacetic acid
CID 61191814
3-[[cyclopentyl(methyl)carbamoyl]amino]-3-phenylpropanoic acid
CID 61193959
2-[cyclopentyl-[2-[[(1R)-2-methyl-1-phenylpropyl]amino]-2-oxoethyl]amino]acetamide
CID 94136545
N-cyclohexyl-N-methyl-2-(1-phenylethylamino)acetamide
CID 54815225
2-[4-[cyclohexyl(methyl)sulfamoyl]piperazin-1-yl]-N-(2-methyl-1-phenylpropyl)acetamide
CID 55625884
2-amino-N-cyclopentyl-N-methyl-2-phenylacetamide
CID 43267220
4-[cyclohexyl(methyl)amino]-4-oxobut-2-enoate
CID 3628246
N-cyclohexyl-N-methylbut-2-enamide
CID 78907896
(Z)-N-[(1R)-1-phenylethyl]-N'-[(1S)-1-phenylethyl]but-2-enediamide
CID 98573401
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide
CID 76857537
1-cyclobutyl-3-(4-hydroxy-1-phenylbutyl)-1-methylurea
CID 111506861

Frequently Asked Questions

What is the IUPAC name of (E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide?
The IUPAC name of (E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide (CID 42946351) is (E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide.
What is the SMILES notation for (E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide?
The canonical SMILES for (E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide is CC(C)C(NC(=O)/C=C/C(=O)N(C)C1CCCCC1)c1ccccc1.
What is the InChIKey of (E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide?
The InChIKey is HULIGYWZUZLVLF-CCEZHUSRSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-16(2)21(17-10-6-4-7-11-17)22-19(24)14-15-20(25)23(3)18-12-8-5-9-13-18/h4,6-7,10-11,14-16,18,21H,5,8-9,12-13H2,1-3H3,(H,22,24)/b15-14+.
What are the key properties of (E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide?
(E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide has a molecular weight of 342.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-cyclohexyl-N'-methyl-N-(2-methyl-1-phenylpropyl)but-2-enediamide is sourced from PubChem (CID 42946351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).