(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C18H21N3O — CID 108857833

IUPAC(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESC=CCN(/C=C(/C#N)C(=O)Nc1ccc(C)cc1C)CC=C
InChIInChI=1S/C18H21N3O/c1-5-9-21(10-6-2)13-16(12-19)18(22)20-17-8-7-14(3)11-15(17)4/h5-8,11,13H,1-2,9-10H2,3-4H3,(H,20,22)/b16-13-
InChIKeyAXQBQIZNTLCQKN-SSZFMOIBSA-N
MW295.39 g/mol
LogP3.32
Rot. Bonds7

About (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 108857833) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID108857833
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESC=CCN(/C=C(/C#N)C(=O)Nc1ccc(C)cc1C)CC=C
InChIInChI=1S/C18H21N3O/c1-5-9-21(10-6-2)13-16(12-19)18(22)20-17-8-7-14(3)11-15(17)4/h5-8,11,13H,1-2,9-10H2,3-4H3,(H,20,22)/b16-13-
InChIKeyAXQBQIZNTLCQKN-SSZFMOIBSA-N
XLogP3.32
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858579
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(4-hydroxy-N-methylanilino)prop-2-enamide
CID 108857931
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(Z)-3-(N-acetyl-4-aminoanilino)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857718
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821764
(Z)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-hydroxypropylamino)prop-2-enamide
CID 108857865
(Z)-2-cyano-3-[4-(dimethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857925
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857959
(Z)-2-cyano-3-(dibenzylamino)-N-(4-hydroxy-2-methylphenyl)prop-2-enamide
CID 108843352
(Z)-3-(4-chlorophenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2359124
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857823
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 2094945

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 108857833) is (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is C=CCN(/C=C(/C#N)C(=O)Nc1ccc(C)cc1C)CC=C.
What is the InChIKey of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is AXQBQIZNTLCQKN-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H21N3O/c1-5-9-21(10-6-2)13-16(12-19)18(22)20-17-8-7-14(3)11-15(17)4/h5-8,11,13H,1-2,9-10H2,3-4H3,(H,20,22)/b16-13-.
What are the key properties of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 295.39 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 108857833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).