(2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile

C17H21N3O2 — CID 6378552

IUPAC(2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCO/N=C(/C)c1ccc(N/C=C(\C#N)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H21N3O2/c1-12(20-22-5)13-6-8-15(9-7-13)19-11-14(10-18)16(21)17(2,3)4/h6-9,11,19H,1-5H3/b14-11+,20-12-
InChIKeyQEFLWSHVWFYXGF-ZIVDUOCNSA-N
MW299.37 g/mol
LogP3.49
Rot. Bonds5

About (2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 6378552) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID6378552
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCO/N=C(/C)c1ccc(N/C=C(\C#N)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C17H21N3O2/c1-12(20-22-5)13-6-8-15(9-7-13)19-11-14(10-18)16(21)17(2,3)4/h6-9,11,19H,1-5H3/b14-11+,20-12-
InChIKeyQEFLWSHVWFYXGF-ZIVDUOCNSA-N
XLogP3.49
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.49
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(anilinomethylidene)-4,4-dimethyl-3-oxopentanenitrile
CID 4069487
4,4-dimethyl-3-oxo-2-[[4-(1H-1,2,4-triazol-5-yl)anilino]methylidene]pentanenitrile
CID 53413452
4-(2,2-dicyanoethenylamino)benzoic acid
CID 168511874
(2E)-2-[[3,5-bis(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 2819446
tert-butyl 4-(2,2-dicyanoethenylamino)benzoate
CID 168545502
methyl 2-cyano-3-(4-methylanilino)prop-2-enoate
CID 73370229
methyl (Z)-2-cyano-3-(4-methylanilino)prop-2-enoate
CID 19628992
4-[[(Z)-3-(4-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoic acid
CID 108856239
methyl (E)-2-cyano-3-[4-(ethylcarbamoyl)anilino]prop-2-enoate
CID 17234428
methyl 4-[[(Z)-2-cyano-3-oxo-3-piperazin-1-ylprop-1-enyl]amino]benzoate
CID 108819995
(Z)-2-(4-acetylpiperazine-1-carbonyl)-3-(4-methoxyanilino)prop-2-enenitrile
CID 108841012
2-[[4-fluoro-2-(trifluoromethyl)anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 5073617

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 6378552) is (2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile is CO/N=C(/C)c1ccc(N/C=C(\C#N)C(=O)C(C)(C)C)cc1.
What is the InChIKey of (2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is QEFLWSHVWFYXGF-ZIVDUOCNSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12(20-22-5)13-6-8-15(9-7-13)19-11-14(10-18)16(21)17(2,3)4/h6-9,11,19H,1-5H3/b14-11+,20-12-.
What are the key properties of (2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 299.37 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[(Z)-N-methoxy-C-methylcarbonimidoyl]anilino]methylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 6378552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).