(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide

C27H34N4O3 — CID 15045289

IUPAC(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)C/C=C/c2ccc(-n3ccnc3)cc2)cc1OC
InChIInChI=1S/C27H34N4O3/c1-30(18-14-23-10-13-25(33-2)26(20-23)34-3)17-5-15-29-27(32)7-4-6-22-8-11-24(12-9-22)31-19-16-28-21-31/h4,6,8-13,16,19-21H,5,7,14-15,17-18H2,1-3H3,(H,29,32)/b6-4+
InChIKeyJBDXHRQIJSPHDE-GQCTYLIASA-N
MW462.59 g/mol
LogP3.97
Rot. Bonds13

About (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide

(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide (PubChem CID 15045289) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
PubChem CID15045289
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)C/C=C/c2ccc(-n3ccnc3)cc2)cc1OC
InChIInChI=1S/C27H34N4O3/c1-30(18-14-23-10-13-25(33-2)26(20-23)34-3)17-5-15-29-27(32)7-4-6-22-8-11-24(12-9-22)31-19-16-28-21-31/h4,6,8-13,16,19-21H,5,7,14-15,17-18H2,1-3H3,(H,29,32)/b6-4+
InChIKeyJBDXHRQIJSPHDE-GQCTYLIASA-N
XLogP3.97
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide
CID 15045296
(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
CID 15045376
(E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 10456590
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide
CID 54089694
(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide
CID 10433329
(E)-4-(4-imidazol-1-ylphenyl)-N-[4-[methyl-[2-(4-nitrophenyl)ethyl]amino]butyl]but-3-enamide
CID 67785844
4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 54015786
(E)-3-(3,4-dimethoxyphenyl)-N-[(4-imidazol-1-ylphenyl)methyl]prop-2-enamide
CID 92646919
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide
CID 54036122
3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 54096565
4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 54267657
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-methylbenzamide
CID 59969584

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide?
The IUPAC name of (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide (CID 15045289) is (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide.
What is the SMILES notation for (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide?
The canonical SMILES for (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide is COc1ccc(CCN(C)CCCNC(=O)C/C=C/c2ccc(-n3ccnc3)cc2)cc1OC.
What is the InChIKey of (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide?
The InChIKey is JBDXHRQIJSPHDE-GQCTYLIASA-N. The full InChI is InChI=1S/C27H34N4O3/c1-30(18-14-23-10-13-25(33-2)26(20-23)34-3)17-5-15-29-27(32)7-4-6-22-8-11-24(12-9-22)31-19-16-28-21-31/h4,6,8-13,16,19-21H,5,7,14-15,17-18H2,1-3H3,(H,29,32)/b6-4+.
What are the key properties of (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide?
(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide has a molecular weight of 462.59 g/mol, XLogP of 3.97, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide is sourced from PubChem (CID 15045289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).