(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide

C20H21N3O — CID 6340226

IUPAC(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccc(CNC(=O)/C(C#N)=C\c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H21N3O/c1-15-4-6-17(7-5-15)14-22-20(24)18(13-21)12-16-8-10-19(11-9-16)23(2)3/h4-12H,14H2,1-3H3,(H,22,24)/b18-12-
InChIKeyOIIOPJDJEKVVEW-PDGQHHTCSA-N
MW319.41 g/mol
LogP3.28
Rot. Bonds5

About (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide

(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide (PubChem CID 6340226) has the molecular formula C20H21N3O and a molecular weight of 319.41 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
PubChem CID6340226
Molecular FormulaC20H21N3O
Molecular Weight319.41 g/mol
Exact Mass319.17
IUPAC Name(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide
SMILESCc1ccc(CNC(=O)/C(C#N)=C\c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C20H21N3O/c1-15-4-6-17(7-5-15)14-22-20(24)18(13-21)12-16-8-10-19(11-9-16)23(2)3/h4-12H,14H2,1-3H3,(H,22,24)/b18-12-
InChIKeyOIIOPJDJEKVVEW-PDGQHHTCSA-N
XLogP3.28
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

2-cyano-N-[(4-methylphenyl)methyl]-3-phenylprop-2-enamide
CID 3473703
(E)-2-cyano-N-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)prop-2-enamide
CID 31935276
(E)-2-cyano-3-(4-methylphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 112979583
N-benzyl-2-cyano-3-(4-phenylphenyl)prop-2-enamide
CID 5014584
(Z)-N-carbamoyl-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 126256705
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-(4-hydroxyphenyl)prop-2-enamide
CID 2364643
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-methylphenyl)-2-oxoacetamide
CID 37216672
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531262
(2E)-2-[[4-(dimethylamino)phenyl]methylidene]-3-oxobutanenitrile
CID 90005499
2-cyano-3-(3-ethoxy-4-propoxyphenyl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 3297681
(Z)-2-cyano-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamide
CID 2426715
(Z)-3-(4-acetamidophenyl)-N-benzyl-2-cyanoprop-2-enamide
CID 2382425

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide (CID 6340226) is (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide is Cc1ccc(CNC(=O)/C(C#N)=C\c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide?
The InChIKey is OIIOPJDJEKVVEW-PDGQHHTCSA-N. The full InChI is InChI=1S/C20H21N3O/c1-15-4-6-17(7-5-15)14-22-20(24)18(13-21)12-16-8-10-19(11-9-16)23(2)3/h4-12H,14H2,1-3H3,(H,22,24)/b18-12-.
What are the key properties of (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide?
(Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide has a molecular weight of 319.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[4-(dimethylamino)phenyl]-N-[(4-methylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 6340226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).