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

C16H15Cl2N3O — CID 108821764

IUPAC(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
SMILESC=CCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c(Cl)c1)CC=C
InChIInChI=1S/C16H15Cl2N3O/c1-3-7-21(8-4-2)11-12(10-19)16(22)20-13-5-6-14(17)15(18)9-13/h3-6,9,11H,1-2,7-8H2,(H,20,22)/b12-11-
InChIKeyHPBOFOOQJIAQJX-QXMHVHEDSA-N
MW336.22 g/mol
LogP4.01
Rot. Bonds7

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

(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide (PubChem CID 108821764) has the molecular formula C16H15Cl2N3O and a molecular weight of 336.22 g/mol. Its IUPAC name is (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
PubChem CID108821764
Molecular FormulaC16H15Cl2N3O
Molecular Weight336.22 g/mol
Exact Mass335.06
IUPAC Name(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
SMILESC=CCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c(Cl)c1)CC=C
InChIInChI=1S/C16H15Cl2N3O/c1-3-7-21(8-4-2)11-12(10-19)16(22)20-13-5-6-14(17)15(18)9-13/h3-6,9,11H,1-2,7-8H2,(H,20,22)/b12-11-
InChIKeyHPBOFOOQJIAQJX-QXMHVHEDSA-N
XLogP4.01
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 54.01
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]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852238
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858579
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 108857833
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-[4-(dimethylamino)anilino]prop-2-enamide
CID 108821856
(Z)-3-[bis(2-methylpropyl)amino]-N-(3-chloro-4-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108825995
(Z)-N-(4-chlorophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108860870
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
CID 108852298
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108822218
2-cyano-N-(3,4-dichlorophenyl)-3-[5-(diethylamino)furan-2-yl]prop-2-enamide
CID 131852993
(Z)-3-(3-acetylanilino)-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821752
(Z)-3-[(5-bromopyrimidin-2-yl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821994
(Z)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyano-3-(3,4-dichloroanilino)prop-2-enamide
CID 108858844

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide (CID 108821764) is (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide is C=CCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c(Cl)c1)CC=C.
What is the InChIKey of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
The InChIKey is HPBOFOOQJIAQJX-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H15Cl2N3O/c1-3-7-21(8-4-2)11-12(10-19)16(22)20-13-5-6-14(17)15(18)9-13/h3-6,9,11H,1-2,7-8H2,(H,20,22)/b12-11-.
What are the key properties of (Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide?
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide has a molecular weight of 336.22 g/mol, XLogP of 4.01, 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-(3,4-dichlorophenyl)prop-2-enamide is sourced from PubChem (CID 108821764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).