(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide

C18H18N4O2 — CID 108855605

IUPAC(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\NCc2ccncc2)cc1
InChIInChI=1S/C18H18N4O2/c1-2-24-17-5-3-16(4-6-17)22-18(23)15(11-19)13-21-12-14-7-9-20-10-8-14/h3-10,13,21H,2,12H2,1H3,(H,22,23)/b15-13-
InChIKeyNVBDTWDQDOZIIE-SQFISAMPSA-N
MW322.37 g/mol
LogP2.62
Rot. Bonds7

About (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide

(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide (PubChem CID 108855605) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
PubChem CID108855605
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C\NCc2ccncc2)cc1
InChIInChI=1S/C18H18N4O2/c1-2-24-17-5-3-16(4-6-17)22-18(23)15(11-19)13-21-12-14-7-9-20-10-8-14/h3-10,13,21H,2,12H2,1H3,(H,22,23)/b15-13-
InChIKeyNVBDTWDQDOZIIE-SQFISAMPSA-N
XLogP2.62
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzoate
CID 108824012
methyl 4-[[[(Z)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]amino]methyl]benzoate
CID 108855800
4-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]benzenesulfonic acid
CID 108819164
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(2-phenylethylamino)prop-2-enamide
CID 108855525
(Z)-2-cyano-3-(2,2-diethoxyethylamino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855832
(Z)-2-cyano-3-(4-cyanoanilino)-N-(4-ethoxyphenyl)prop-2-enamide
CID 108855612
(Z)-2-cyano-N-propyl-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108820282
(Z)-2-cyano-N-(4-fluorophenyl)-3-[(4-methoxyphenyl)methylamino]prop-2-enamide
CID 108851820
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108855710
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[2-(4-sulfamoylphenyl)ethylamino]prop-2-enamide
CID 108855715
(Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108837020
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108833309

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide (CID 108855605) is (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C\NCc2ccncc2)cc1.
What is the InChIKey of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide?
The InChIKey is NVBDTWDQDOZIIE-SQFISAMPSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-2-24-17-5-3-16(4-6-17)22-18(23)15(11-19)13-21-12-14-7-9-20-10-8-14/h3-10,13,21H,2,12H2,1H3,(H,22,23)/b15-13-.
What are the key properties of (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide?
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide has a molecular weight of 322.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(4-ethoxyphenyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108855605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).