N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide

C14H15ClN4O2 — CID 135567610

IUPACN-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide
SMILESCN(C)C=C(C#N)C(=O)N/C=N/OCc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O2/c1-19(2)8-12(7-16)14(20)17-10-18-21-9-11-3-5-13(15)6-4-11/h3-6,8,10H,9H2,1-2H3,(H,17,18,20)
InChIKeyPEWQJDHKKNHFBY-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.89
Rot. Bonds6

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

N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide (PubChem CID 135567610) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide.

Molecular Properties

Compound NameN-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide
PubChem CID135567610
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC NameN-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide
SMILESCN(C)C=C(C#N)C(=O)N/C=N/OCc1ccc(Cl)cc1
InChIInChI=1S/C14H15ClN4O2/c1-19(2)8-12(7-16)14(20)17-10-18-21-9-11-3-5-13(15)6-4-11/h3-6,8,10H,9H2,1-2H3,(H,17,18,20)
InChIKeyPEWQJDHKKNHFBY-UHFFFAOYSA-N
XLogP1.89
TPSA77.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.89
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

(E)-2-cyano-N-[(Z)-(2,4-dichlorophenyl)methoxyiminomethyl]-3-(dimethylamino)prop-2-enamide
CID 135942018
2-cyano-3-(dimethylamino)-N-(4-ethylphenyl)prop-2-enamide
CID 171149261
(E)-2-cyano-3-(dimethylamino)-N-(4-ethylphenyl)prop-2-enamide
CID 154854308
(Z)-N-[(4-chlorophenyl)methyl]-2-cyano-3-[2-hydroxyethyl(methyl)amino]prop-2-enamide
CID 108839702
N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-3-cyano-5,7-dimethylimidazo[1,2-a]pyrimidine-2-carboxamide
CID 135601083
2-cyano-N-[(2,4-dichlorophenyl)methylideneamino]-3-(dimethylamino)prop-2-enamide
CID 3711128
(Z)-3-[benzyl(methyl)amino]-N-[(4-chlorophenyl)methyl]-2-cyanoprop-2-enamide
CID 108839635
N-(3-chlorophenyl)-2-cyano-3-(dimethylamino)prop-2-enamide
CID 3759138
(Z)-N-[(4-chlorophenyl)methoxy]ethanimine
CID 97307953
2-cyano-3-(dimethylamino)-N-methylprop-2-enamide
CID 3467239
methyl (Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoate
CID 23007391
(Z)-2-cyano-3-(dimethylamino)-N-phenylprop-2-enamide
CID 22301644

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide?
The IUPAC name of N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide (CID 135567610) is N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide.
What is the SMILES notation for N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide?
The canonical SMILES for N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide is CN(C)C=C(C#N)C(=O)N/C=N/OCc1ccc(Cl)cc1.
What is the InChIKey of N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide?
The InChIKey is PEWQJDHKKNHFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-19(2)8-12(7-16)14(20)17-10-18-21-9-11-3-5-13(15)6-4-11/h3-6,8,10H,9H2,1-2H3,(H,17,18,20).
What are the key properties of N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide?
N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide has a molecular weight of 306.75 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-chlorophenyl)methoxyiminomethyl]-2-cyano-3-(dimethylamino)prop-2-enamide is sourced from PubChem (CID 135567610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).