(E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide

C14H15N3O2 — CID 7039959

IUPAC(E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)/N=C/N(C)C)cc1
InChIInChI=1S/C14H15N3O2/c1-17(2)10-16-14(18)12(9-15)8-11-4-6-13(19-3)7-5-11/h4-8,10H,1-3H3/b12-8+,16-10+
InChIKeyRXTPZDVBGRGKEF-XUAXLMRQSA-N
MW257.29 g/mol
LogP1.72
Rot. Bonds4

About (E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 7039959) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is (E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID7039959
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name(E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)/N=C/N(C)C)cc1
InChIInChI=1S/C14H15N3O2/c1-17(2)10-16-14(18)12(9-15)8-11-4-6-13(19-3)7-5-11/h4-8,10H,1-3H3/b12-8+,16-10+
InChIKeyRXTPZDVBGRGKEF-XUAXLMRQSA-N
XLogP1.72
TPSA65.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(Z)-2-cyano-3-(4-methoxyphenyl)-N,N-dimethylprop-2-enamide
CID 5375025
(2Z)-2-[(4-methoxyphenyl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2324707
(Z)-2-cyano-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 19183442
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
2-[(4-hydroxyphenyl)methylidene]-3-[(4-methoxyphenyl)methylidene]butanedinitrile
CID 85101046
(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 47046373
(E)-2-cyano-3-(4-methoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 6034042
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
(E)-2-(dimethylamino)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 11816521
3-(4-methoxyphenyl)-2-(1-methylpyrrole-2-carbonyl)prop-2-enenitrile
CID 53396548
[(1S)-1-phenylethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018785

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide (CID 7039959) is (E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)/N=C/N(C)C)cc1.
What is the InChIKey of (E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is RXTPZDVBGRGKEF-XUAXLMRQSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-17(2)10-16-14(18)12(9-15)8-11-4-6-13(19-3)7-5-11/h4-8,10H,1-3H3/b12-8+,16-10+.
What are the key properties of (E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 257.29 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(dimethylaminomethylidene)-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7039959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).