(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide

C22H25N3O3 — CID 108846956

IUPAC(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\NCCc2ccccc2)cc1OC
InChIInChI=1S/C22H25N3O3/c1-16(18-9-10-20(27-2)21(13-18)28-3)25-22(26)19(14-23)15-24-12-11-17-7-5-4-6-8-17/h4-10,13,15-16,24H,11-12H2,1-3H3,(H,25,26)/b19-15-
InChIKeyFDSRUYPYILJJEL-CYVLTUHYSA-N
MW379.46 g/mol
LogP3.12
Rot. Bonds9

About (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide

(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide (PubChem CID 108846956) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide
PubChem CID108846956
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide
SMILESCOc1ccc(C(C)NC(=O)/C(C#N)=C\NCCc2ccccc2)cc1OC
InChIInChI=1S/C22H25N3O3/c1-16(18-9-10-20(27-2)21(13-18)28-3)25-22(26)19(14-23)15-24-12-11-17-7-5-4-6-8-17/h4-10,13,15-16,24H,11-12H2,1-3H3,(H,25,26)/b19-15-
InChIKeyFDSRUYPYILJJEL-CYVLTUHYSA-N
XLogP3.12
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenylpropylamino)prop-2-enamide
CID 108847261
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(ethylamino)prop-2-enamide
CID 108847059
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108847235
(Z)-2-cyano-3-[2-(diethylamino)ethylamino]-N-[1-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 108847067
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(4-methylphenyl)methylamino]prop-2-enamide
CID 108847035
(Z)-2-cyano-N-(1-phenylethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108840229
(Z)-3-[2-(4-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840220
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 108840217
(Z)-2-cyano-3-[1-(3,4-dimethoxyphenyl)ethylamino]-N-[1-(4-ethylphenyl)ethyl]prop-2-enamide
CID 108848480
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2,4,4-trimethylpentan-2-ylamino)prop-2-enamide
CID 108847102
(Z)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848831
(Z)-3-[2-(4-bromophenyl)ethylamino]-2-cyano-N-[1-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108847626

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide (CID 108846956) is (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide is COc1ccc(C(C)NC(=O)/C(C#N)=C\NCCc2ccccc2)cc1OC.
What is the InChIKey of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide?
The InChIKey is FDSRUYPYILJJEL-CYVLTUHYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-16(18-9-10-20(27-2)21(13-18)28-3)25-22(26)19(14-23)15-24-12-11-17-7-5-4-6-8-17/h4-10,13,15-16,24H,11-12H2,1-3H3,(H,25,26)/b19-15-.
What are the key properties of (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide?
(Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide has a molecular weight of 379.46 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenylethylamino)prop-2-enamide is sourced from PubChem (CID 108846956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).