(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide

C18H25N3O4 — CID 108855832

IUPAC(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\NCC(OCC)OCC)cc1
InChIInChI=1S/C18H25N3O4/c1-4-23-16-9-7-15(8-10-16)21-18(22)14(11-19)12-20-13-17(24-5-2)25-6-3/h7-10,12,17,20H,4-6,13H2,1-3H3,(H,21,22)/b14-12-
InChIKeyXZNFKRFINGIVEW-OWBHPGMISA-N
MW347.42 g/mol
LogP2.42
Rot. Bonds11

About (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide

(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 108855832) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID108855832
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\NCC(OCC)OCC)cc1
InChIInChI=1S/C18H25N3O4/c1-4-23-16-9-7-15(8-10-16)21-18(22)14(11-19)12-20-13-17(24-5-2)25-6-3/h7-10,12,17,20H,4-6,13H2,1-3H3,(H,21,22)/b14-12-
InChIKeyXZNFKRFINGIVEW-OWBHPGMISA-N
XLogP2.42
TPSA92.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.42
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)-2-cyano-3-(4-cyanoanilino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855612
methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108855800
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108855525
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108855605
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108855710
(Z)-3-(3-chloroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855593
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(2-phenylsulfanylphenyl)prop-2-enamide
CID 108857324
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108855715
(Z)-2-cyano-3-(4-ethoxyanilino)-N-(2-methylpropyl)prop-2-enamide
CID 108832911
ethyl 4-[[(Z)-2-cyano-3-(2-hydroxypropylamino)prop-2-enoyl]amino]benzoate
CID 108824034
(Z)-3-(3-chloro-4-fluoroanilino)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855720
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-hydroxy-4-methylanilino)prop-2-enamide
CID 108855756

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide (CID 108855832) is (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C\NCC(OCC)OCC)cc1.
What is the InChIKey of (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is XZNFKRFINGIVEW-OWBHPGMISA-N. The full InChI is InChI=1S/C18H25N3O4/c1-4-23-16-9-7-15(8-10-16)21-18(22)14(11-19)12-20-13-17(24-5-2)25-6-3/h7-10,12,17,20H,4-6,13H2,1-3H3,(H,21,22)/b14-12-.
What are the key properties of (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide?
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 347.42 g/mol, XLogP of 2.42, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 108855832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).