(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide

C14H14Cl2N4O2 — CID 135942018

IUPAC(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)N/C=N\OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O2/c1-20(2)7-11(6-17)14(21)18-9-19-22-8-10-3-4-12(15)5-13(10)16/h3-5,7,9H,8H2,1-2H3,(H,18,19,21)/b11-7+
InChIKeyBNRLWIHJLFGOJK-YRNVUSSQSA-N
MW341.20 g/mol
LogP2.54
Rot. Bonds6

About (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide

(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide (PubChem CID 135942018) has the molecular formula C14H14Cl2N4O2 and a molecular weight of 341.20 g/mol. Its IUPAC name is (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide
PubChem CID135942018
Molecular FormulaC14H14Cl2N4O2
Molecular Weight341.20 g/mol
Exact Mass340.05
IUPAC Name(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide
SMILESCN(C)/C=C(\C#N)C(=O)N/C=N\OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H14Cl2N4O2/c1-20(2)7-11(6-17)14(21)18-9-19-22-8-10-3-4-12(15)5-13(10)16/h3-5,7,9H,8H2,1-2H3,(H,18,19,21)/b11-7+
InChIKeyBNRLWIHJLFGOJK-YRNVUSSQSA-N
XLogP2.54
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide
CID 135567610
2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide
CID 3711128
(E)-2-cyano-N-[2-(2,4-dichlorophenoxy)phenyl]-3-(dimethylamino)prop-2-enamide
CID 2799879
(Z)-3-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N,N-dimethylprop-2-enamide
CID 1285854
N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
CID 3759138
N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-2-(2-phenyl-2-adamantyl)acetamide
CID 136905008
N-[(2,4-dichlorophenyl)methoxyiminomethyl]-2-(2-phenyl-2-adamantyl)acetamide
CID 135478646
1-[3-[(2,4-dichlorophenyl)methoxyimino]propanoylamino]-3-methylthiourea
CID 3372799
2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methoxypropyl)prop-2-enamide
CID 3838575
1-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methoxy]-3-[(E)-(2,4-dichlorophenyl)methoxyiminomethyl]urea
CID 135473476
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 108828936
1-[(2,4-dichlorophenyl)methoxy]-3-[(E)-hydroxyiminomethyl]urea
CID 135716779

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide (CID 135942018) is (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide is CN(C)/C=C(\C#N)C(=O)N/C=N\OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide?
The InChIKey is BNRLWIHJLFGOJK-YRNVUSSQSA-N. The full InChI is InChI=1S/C14H14Cl2N4O2/c1-20(2)7-11(6-17)14(21)18-9-19-22-8-10-3-4-12(15)5-13(10)16/h3-5,7,9H,8H2,1-2H3,(H,18,19,21)/b11-7+.
What are the key properties of (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide?
(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide has a molecular weight of 341.20 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 135942018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).