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

C25H31N3O3 — CID 54015786

IUPAC4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)CC=Cc2ccccc2C#N)cc1OC
InChIInChI=1S/C25H31N3O3/c1-28(17-14-20-12-13-23(30-2)24(18-20)31-3)16-7-15-27-25(29)11-6-10-21-8-4-5-9-22(21)19-26/h4-6,8-10,12-13,18H,7,11,14-17H2,1-3H3,(H,27,29)
InChIKeyKVNKAXDYVMZLPK-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.66
Rot. Bonds12

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

4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide (PubChem CID 54015786) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide.

Molecular Properties

Compound Name4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
PubChem CID54015786
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)CC=Cc2ccccc2C#N)cc1OC
InChIInChI=1S/C25H31N3O3/c1-28(17-14-20-12-13-23(30-2)24(18-20)31-3)16-7-15-27-25(29)11-6-10-21-8-4-5-9-22(21)19-26/h4-6,8-10,12-13,18H,7,11,14-17H2,1-3H3,(H,27,29)
InChIKeyKVNKAXDYVMZLPK-UHFFFAOYSA-N
XLogP3.66
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.66
H-Bond Donors ≤ 51
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)-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-imidazol-1-ylphenyl)but-3-enamide
CID 15045289
3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 54096565
3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 54515701
N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-methylbenzamide
CID 59969584
4-cyano-N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]benzamide
CID 70065643
4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 54267657
(E)-4-(4-imidazol-1-ylphenyl)-N-[3-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]propyl]but-3-enamide
CID 15045296
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile
CID 141355192

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
The IUPAC name of 4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide (CID 54015786) is 4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide.
What is the SMILES notation for 4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
The canonical SMILES for 4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide is COc1ccc(CCN(C)CCCNC(=O)CC=Cc2ccccc2C#N)cc1OC.
What is the InChIKey of 4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
The InChIKey is KVNKAXDYVMZLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-28(17-14-20-12-13-23(30-2)24(18-20)31-3)16-7-15-27-25(29)11-6-10-21-8-4-5-9-22(21)19-26/h4-6,8-10,12-13,18H,7,11,14-17H2,1-3H3,(H,27,29).
What are the key properties of 4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide has a molecular weight of 421.54 g/mol, XLogP of 3.66, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide is sourced from PubChem (CID 54015786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).