(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide

C12H14N4O2 — CID 108833372

IUPAC(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C\Nc1cccnc1
InChIInChI=1S/C12H14N4O2/c1-18-6-5-15-12(17)10(7-13)8-16-11-3-2-4-14-9-11/h2-4,8-9,16H,5-6H2,1H3,(H,15,17)/b10-8-
InChIKeyDMNJAZCSSFGBRX-NTMALXAHSA-N
MW246.27 g/mol
LogP0.66
Rot. Bonds6

About (Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide

(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide (PubChem CID 108833372) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide
PubChem CID108833372
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide
SMILESCOCCNC(=O)/C(C#N)=C\Nc1cccnc1
InChIInChI=1S/C12H14N4O2/c1-18-6-5-15-12(17)10(7-13)8-16-11-3-2-4-14-9-11/h2-4,8-9,16H,5-6H2,1H3,(H,15,17)/b10-8-
InChIKeyDMNJAZCSSFGBRX-NTMALXAHSA-N
XLogP0.66
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[(Z)-2-cyano-3-(pyridin-3-ylamino)prop-2-enoyl]amino]propanoic acid
CID 108817735
(Z)-2-cyano-N-[2-(4-hydroxyphenyl)ethyl]-3-(pyridin-3-ylamino)prop-2-enamide
CID 108829283
(Z)-2-cyano-N-(2-methoxyethyl)-3-(4-methylanilino)prop-2-enamide
CID 108833181
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833287
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108833309
(Z)-2-cyano-3-(2-fluoroanilino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833327
(Z)-3-[(4-bromo-2-pyridinyl)amino]-2-cyano-N-(2-methoxyethyl)prop-2-enamide
CID 108833533
(Z)-2-cyano-3-(4-methoxyanilino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837295
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833289
(Z)-3-(3-acetylanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836625
(Z)-2-cyano-N-(3-methoxypropyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108836709
(Z)-2-cyano-N-cyclododecyl-3-(pyridin-3-ylamino)prop-2-enamide
CID 108862706

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide (CID 108833372) is (Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide is COCCNC(=O)/C(C#N)=C\Nc1cccnc1.
What is the InChIKey of (Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide?
The InChIKey is DMNJAZCSSFGBRX-NTMALXAHSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-18-6-5-15-12(17)10(7-13)8-16-11-3-2-4-14-9-11/h2-4,8-9,16H,5-6H2,1H3,(H,15,17)/b10-8-.
What are the key properties of (Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide?
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide has a molecular weight of 246.27 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-3-ylamino)prop-2-enamide is sourced from PubChem (CID 108833372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).