(E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide

C30H38N2O4 — CID 155516107

IUPAC(E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(CC(C)C)C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H38N2O4/c1-21(2)20-32(28(34)19-18-27(33)23-12-10-22(3)11-13-23)29(24-14-16-26(36-4)17-15-24)30(35)31-25-8-6-5-7-9-25/h10-19,21,25,29H,5-9,20H2,1-4H3,(H,31,35)/b19-18+
InChIKeyTYNGXQXBDWFQJC-VHEBQXMUSA-N
MW490.64 g/mol
LogP5.42
Rot. Bonds10

About (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide

(E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide (PubChem CID 155516107) has the molecular formula C30H38N2O4 and a molecular weight of 490.64 g/mol. Its IUPAC name is (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide
PubChem CID155516107
Molecular FormulaC30H38N2O4
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC Name(E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide
SMILESCOc1ccc(C(C(=O)NC2CCCCC2)N(CC(C)C)C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H38N2O4/c1-21(2)20-32(28(34)19-18-27(33)23-12-10-22(3)11-13-23)29(24-14-16-26(36-4)17-15-24)30(35)31-25-8-6-5-7-9-25/h10-19,21,25,29H,5-9,20H2,1-4H3,(H,31,35)/b19-18+
InChIKeyTYNGXQXBDWFQJC-VHEBQXMUSA-N
XLogP5.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-chloroacetyl)-[(4-methoxyphenyl)methyl]amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809790
N-cyclopentyl-2-(4-methoxyphenyl)-2-[(4-methylphenyl)methyl-(2-thiophen-2-ylacetyl)amino]acetamide
CID 3202729
2-[benzyl-(2-chloroacetyl)amino]-N-cycloheptyl-2-(4-methoxyphenyl)acetamide
CID 86810113
(2S,3R)-N-cyclopentyl-3-hydroxy-3-(4-methoxyphenyl)-2-methylpropanamide
CID 96538154
2-[(2-chloroacetyl)-(oxolan-2-ylmethyl)amino]-N-cyclohexyl-2-(4-methoxyphenyl)acetamide
CID 86809784
2-[benzyl(methyl)amino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 122174537
2-[[2-(cyclohexylamino)-1-(4-fluorophenyl)-2-oxoethyl]-methylamino]ethyl 4-(4-fluorophenyl)-4-oxobut-2-enoate
CID 171316506
2-[(2-chloroacetyl)-cyclopropylamino]-N-cyclopentyl-2-(4-methoxyphenyl)acetamide
CID 3540354
N'-[(1S)-2-(cyclohexylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(4-methoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 98101975
N-cyclopentyl-2-(4-methoxyphenyl)-3-methylbutanamide
CID 110316904
N-[(1S)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 25315394
N-[2-(cyclopentylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-(4-methylphenyl)furan-2-carboxamide
CID 3196936

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide (CID 155516107) is (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide is COc1ccc(C(C(=O)NC2CCCCC2)N(CC(C)C)C(=O)/C=C/C(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide?
The InChIKey is TYNGXQXBDWFQJC-VHEBQXMUSA-N. The full InChI is InChI=1S/C30H38N2O4/c1-21(2)20-32(28(34)19-18-27(33)23-12-10-22(3)11-13-23)29(24-14-16-26(36-4)17-15-24)30(35)31-25-8-6-5-7-9-25/h10-19,21,25,29H,5-9,20H2,1-4H3,(H,31,35)/b19-18+.
What are the key properties of (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide?
(E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide has a molecular weight of 490.64 g/mol, XLogP of 5.42, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-4-(4-methylphenyl)-N-(2-methylpropyl)-4-oxobut-2-enamide is sourced from PubChem (CID 155516107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).