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

C26H35N3O4 — CID 10456590

IUPAC(E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)C/C=C/c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C26H35N3O4/c1-20(30)28-23-12-9-21(10-13-23)7-5-8-26(31)27-16-6-17-29(2)18-15-22-11-14-24(32-3)25(19-22)33-4/h5,7,9-14,19H,6,8,15-18H2,1-4H3,(H,27,31)(H,28,30)/b7-5+
InChIKeyHWLAWFUILIBJQN-FNORWQNLSA-N
MW453.58 g/mol
LogP3.75
Rot. Bonds13

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

(E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide (PubChem CID 10456590) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is (E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide.

Molecular Properties

Compound Name(E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
PubChem CID10456590
Molecular FormulaC26H35N3O4
Molecular Weight453.58 g/mol
Exact Mass453.26
IUPAC Name(E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)C/C=C/c2ccc(NC(C)=O)cc2)cc1OC
InChIInChI=1S/C26H35N3O4/c1-20(30)28-23-12-9-21(10-13-23)7-5-8-26(31)27-16-6-17-29(2)18-15-22-11-14-24(32-3)25(19-22)33-4/h5,7,9-14,19H,6,8,15-18H2,1-4H3,(H,27,31)(H,28,30)/b7-5+
InChIKeyHWLAWFUILIBJQN-FNORWQNLSA-N
XLogP3.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide
CID 10433329
(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
CID 15045289
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(2-oxo-1-pyridinyl)phenyl]but-3-enamide
CID 54089694
4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 54015786
(E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide
CID 15045296
3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 54096565
(E)-3-(4-acetamidophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 31254061
4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 54267657
(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
CID 15045376
N-(4-acetamidophenyl)-4-(3,4-dimethoxyphenyl)butanamide
CID 110423899
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-methylbenzamide
CID 59969584
3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 54515701

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
The IUPAC name of (E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide (CID 10456590) is (E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide.
What is the SMILES notation for (E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
The canonical SMILES for (E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide is COc1ccc(CCN(C)CCCNC(=O)C/C=C/c2ccc(NC(C)=O)cc2)cc1OC.
What is the InChIKey of (E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
The InChIKey is HWLAWFUILIBJQN-FNORWQNLSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-20(30)28-23-12-9-21(10-13-23)7-5-8-26(31)27-16-6-17-29(2)18-15-22-11-14-24(32-3)25(19-22)33-4/h5,7,9-14,19H,6,8,15-18H2,1-4H3,(H,27,31)(H,28,30)/b7-5+.
What are the key properties of (E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
(E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide has a molecular weight of 453.58 g/mol, XLogP of 3.75, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide is sourced from PubChem (CID 10456590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).