(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C21H23N3O3 — CID 108840948

IUPAC(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\NCCc2cccc(OC)c2)cc1
InChIInChI=1S/C21H23N3O3/c1-26-19-8-6-17(7-9-19)14-24-21(25)18(13-22)15-23-11-10-16-4-3-5-20(12-16)27-2/h3-9,12,15,23H,10-11,14H2,1-2H3,(H,24,25)/b18-15-
InChIKeyIWQSYGLPSUTADN-SDXDJHTJSA-N
MW365.43 g/mol
LogP2.56
Rot. Bonds9

About (Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 108840948) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID108840948
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCOc1ccc(CNC(=O)/C(C#N)=C\NCCc2cccc(OC)c2)cc1
InChIInChI=1S/C21H23N3O3/c1-26-19-8-6-17(7-9-19)14-24-21(25)18(13-22)15-23-11-10-16-4-3-5-20(12-16)27-2/h3-9,12,15,23H,10-11,14H2,1-2H3,(H,24,25)/b18-15-
InChIKeyIWQSYGLPSUTADN-SDXDJHTJSA-N
XLogP2.56
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.56
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'}

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Related Compounds

(Z)-2-cyano-3-[2-(3-fluorophenyl)ethylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839097
(Z)-2-cyano-3-(2-hydroxyethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840827
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108840853
(Z)-N-benzyl-2-cyano-3-[2-(4-methoxyphenoxy)ethylamino]prop-2-enamide
CID 108842324
(Z)-2-cyano-N-(furan-2-ylmethyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108863313
(Z)-2-cyano-N-cyclopentyl-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108835739
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108841413
(Z)-N-(4-acetylphenyl)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]prop-2-enamide
CID 108856562
(Z)-2-cyano-3-[(3-fluorophenyl)methylamino]-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 108839086
(Z)-2-cyano-3-(furan-2-ylmethylamino)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 108840740
(E)-N-benzyl-2-cyano-3-(3-methoxyanilino)prop-2-enamide
CID 7459691

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 108840948) is (Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is COc1ccc(CNC(=O)/C(C#N)=C\NCCc2cccc(OC)c2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is IWQSYGLPSUTADN-SDXDJHTJSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-26-19-8-6-17(7-9-19)14-24-21(25)18(13-22)15-23-11-10-16-4-3-5-20(12-16)27-2/h3-9,12,15,23H,10-11,14H2,1-2H3,(H,24,25)/b18-15-.
What are the key properties of (Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 365.43 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[2-(3-methoxyphenyl)ethylamino]-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 108840948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).