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

C24H29N3O3 — CID 54096565

IUPAC3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)C=Cc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C24H29N3O3/c1-27(16-13-20-9-11-22(29-2)23(17-20)30-3)15-4-14-26-24(28)12-10-19-5-7-21(18-25)8-6-19/h5-12,17H,4,13-16H2,1-3H3,(H,26,28)
InChIKeyMXNCRLSPDQMDJB-UHFFFAOYSA-N
MW407.51 g/mol
LogP3.27
Rot. Bonds11

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

3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide (PubChem CID 54096565) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
PubChem CID54096565
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
SMILESCOc1ccc(CCN(C)CCCNC(=O)C=Cc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C24H29N3O3/c1-27(16-13-20-9-11-22(29-2)23(17-20)30-3)15-4-14-26-24(28)12-10-19-5-7-21(18-25)8-6-19/h5-12,17H,4,13-16H2,1-3H3,(H,26,28)
InChIKeyMXNCRLSPDQMDJB-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-(3-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide
CID 54515701
(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
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide
CID 66805220
4-cyano-N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]benzamide
CID 70065643
(E)-4-(4-acetamidophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 10456590
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5141905
(E)-3-(4-acetamidophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 31254061
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6282757
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyridin-4-ylprop-2-enamide
CID 34908473

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide?
The IUPAC name of 3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide (CID 54096565) is 3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide?
The canonical SMILES for 3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide is COc1ccc(CCN(C)CCCNC(=O)C=Cc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide?
The InChIKey is MXNCRLSPDQMDJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-27(16-13-20-9-11-22(29-2)23(17-20)30-3)15-4-14-26-24(28)12-10-19-5-7-21(18-25)8-6-19/h5-12,17H,4,13-16H2,1-3H3,(H,26,28).
What are the key properties of 3-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide?
3-(4-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-(4-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]prop-2-enamide is sourced from PubChem (CID 54096565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).