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

C26H37N3O3 — CID 10433329

IUPAC(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)C/C=C/c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C26H37N3O3/c1-28(2)23-13-10-21(11-14-23)8-6-9-26(30)27-17-7-18-29(3)19-16-22-12-15-24(31-4)25(20-22)32-5/h6,8,10-15,20H,7,9,16-19H2,1-5H3,(H,27,30)/b8-6+
InChIKeyZHWBOHIBXPIFJE-SOFGYWHQSA-N
MW439.60 g/mol
LogP3.85
Rot. Bonds13

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

(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide (PubChem CID 10433329) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide.

Molecular Properties

Compound Name(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide
PubChem CID10433329
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)C/C=C/c2ccc(N(C)C)cc2)cc1OC
InChIInChI=1S/C26H37N3O3/c1-28(2)23-13-10-21(11-14-23)8-6-9-26(30)27-17-7-18-29(3)19-16-22-12-15-24(31-4)25(20-22)32-5/h6,8,10-15,20H,7,9,16-19H2,1-5H3,(H,27,30)/b8-6+
InChIKeyZHWBOHIBXPIFJE-SOFGYWHQSA-N
XLogP3.85
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 10456590
(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
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
2-(3,4-dimethoxyphenyl)-N-[2-[4-(dimethylamino)phenyl]ethyl]acetamide
CID 16889439
(E)-N-[3-[1-(3,4-dimethoxyphenyl)propan-2-yl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
CID 15045376
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(dimethylamino)phenoxy]acetamide
CID 71745859
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]butyl]-4-(4-pyridin-3-ylphenyl)but-3-enamide
CID 54036122

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide?
The IUPAC name of (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide (CID 10433329) is (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide.
What is the SMILES notation for (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide?
The canonical SMILES for (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide is COc1ccc(CCN(C)CCCNC(=O)C/C=C/c2ccc(N(C)C)cc2)cc1OC.
What is the InChIKey of (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide?
The InChIKey is ZHWBOHIBXPIFJE-SOFGYWHQSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-28(2)23-13-10-21(11-14-23)8-6-9-26(30)27-17-7-18-29(3)19-16-22-12-15-24(31-4)25(20-22)32-5/h6,8,10-15,20H,7,9,16-19H2,1-5H3,(H,27,30)/b8-6+.
What are the key properties of (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide?
(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide has a molecular weight of 439.60 g/mol, XLogP of 3.85, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide is sourced from PubChem (CID 10433329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).