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

C24H29N3O3 — CID 54515701

IUPAC3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)C=Cc2cccc(C#N)c2)cc1OC
InChIInChI=1S/C24H29N3O3/c1-27(15-12-20-8-10-22(29-2)23(17-20)30-3)14-5-13-26-24(28)11-9-19-6-4-7-21(16-19)18-25/h4,6-11,16-17H,5,12-15H2,1-3H3,(H,26,28)
InChIKeyYMGQFXPWXVIJKW-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.27
Rot. Bonds11

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

3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide (PubChem CID 54515701) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
PubChem CID54515701
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)C=Cc2cccc(C#N)c2)cc1OC
InChIInChI=1S/C24H29N3O3/c1-27(15-12-20-8-10-22(29-2)23(17-20)30-3)14-5-13-26-24(28)11-9-19-6-4-7-21(16-19)18-25/h4,6-11,16-17H,5,12-15H2,1-3H3,(H,26,28)
InChIKeyYMGQFXPWXVIJKW-UHFFFAOYSA-N
XLogP3.27
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 54096565
(E)-3-(3-cyanophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43428090
4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 54015786
(Z)-3-(3,4-dimethoxyphenyl)-N-[3-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 92928565
3-cyano-N-[3-(3,4-dimethoxyphenyl)propyl]-N-methylbenzamide
CID 38713614
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(3-methoxyphenyl)propyl]prop-2-enamide
CID 95172589
(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-methylbenzamide
CID 59969584
(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-[4-(dimethylamino)phenyl]but-3-enamide
CID 10433329
(E)-3-(4-fluorophenyl)-N-[3-[2-(4-methoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 15023572
(Z)-3-(3,4-dihydroxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 23276568
4-cyano-N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]benzamide
CID 70065643

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide?
The IUPAC name of 3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide (CID 54515701) is 3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide.
What is the SMILES notation for 3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide?
The canonical SMILES for 3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide is COc1ccc(CCN(C)CCCNC(=O)C=Cc2cccc(C#N)c2)cc1OC.
What is the InChIKey of 3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide?
The InChIKey is YMGQFXPWXVIJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-27(15-12-20-8-10-22(29-2)23(17-20)30-3)14-5-13-26-24(28)11-9-19-6-4-7-21(16-19)18-25/h4,6-11,16-17H,5,12-15H2,1-3H3,(H,26,28).
What are the key properties of 3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide?
3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide has a molecular weight of 407.51 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide is sourced from PubChem (CID 54515701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).