(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide

C16H19N3O4 — CID 108856831

IUPAC(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
SMILESCOC(CN/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1)OC
InChIInChI=1S/C16H19N3O4/c1-11(20)12-5-4-6-14(7-12)19-16(21)13(8-17)9-18-10-15(22-2)23-3/h4-7,9,15,18H,10H2,1-3H3,(H,19,21)/b13-9-
InChIKeyYYSAJSCTDUFZQA-LCYFTJDESA-N
MW317.35 g/mol
LogP1.44
Rot. Bonds8

About (Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide

(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide (PubChem CID 108856831) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
PubChem CID108856831
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
SMILESCOC(CN/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1)OC
InChIInChI=1S/C16H19N3O4/c1-11(20)12-5-4-6-14(7-12)19-16(21)13(8-17)9-18-10-15(22-2)23-3/h4-7,9,15,18H,10H2,1-3H3,(H,19,21)/b13-9-
InChIKeyYYSAJSCTDUFZQA-LCYFTJDESA-N
XLogP1.44
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(4-acetamidoanilino)-N-(3-acetylphenyl)-2-cyanoprop-2-enamide
CID 108856600
(Z)-N-(3-acetylphenyl)-3-[(2-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108856646
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-2-cyano-3-(2,2-dimethoxyethylamino)-N-(4-sulfamoylphenyl)prop-2-enamide
CID 108841963
methyl 2-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108856688
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344
(Z)-N-(3-acetylphenyl)-2-cyano-3-(4-cyanoanilino)prop-2-enamide
CID 108856731
(Z)-N-(3-acetylphenyl)-2-cyano-3-(diethylamino)prop-2-enamide
CID 108856788
4-[[(Z)-3-(3-acetylanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzamide
CID 108856838
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108824490
3-[[(Z)-2-cyano-3-[(3-methoxy-3-oxopropyl)amino]prop-2-enoyl]amino]benzoic acid
CID 108816370
(Z)-N-(3-acetylphenyl)-3-(4-tert-butylanilino)-2-cyanoprop-2-enamide
CID 108856828

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide (CID 108856831) is (Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide is COC(CN/C=C(/C#N)C(=O)Nc1cccc(C(C)=O)c1)OC.
What is the InChIKey of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
The InChIKey is YYSAJSCTDUFZQA-LCYFTJDESA-N. The full InChI is InChI=1S/C16H19N3O4/c1-11(20)12-5-4-6-14(7-12)19-16(21)13(8-17)9-18-10-15(22-2)23-3/h4-7,9,15,18H,10H2,1-3H3,(H,19,21)/b13-9-.
What are the key properties of (Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide has a molecular weight of 317.35 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide is sourced from PubChem (CID 108856831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).