(E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide

C16H16N4O2 — CID 9365550

IUPAC(E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1cnc2ccccc2n1
InChIInChI=1S/C16H16N4O2/c1-22-8-4-7-18-16(21)12(10-17)9-13-11-19-14-5-2-3-6-15(14)20-13/h2-3,5-6,9,11H,4,7-8H2,1H3,(H,18,21)/b12-9+
InChIKeyRVLFMQKJGNEIAT-FMIVXFBMSA-N
MW296.33 g/mol
LogP1.69
Rot. Bonds6

About (E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide

(E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide (PubChem CID 9365550) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide
PubChem CID9365550
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide
SMILESCOCCCNC(=O)/C(C#N)=C/c1cnc2ccccc2n1
InChIInChI=1S/C16H16N4O2/c1-22-8-4-7-18-16(21)12(10-17)9-13-11-19-14-5-2-3-6-15(14)20-13/h2-3,5-6,9,11H,4,7-8H2,1H3,(H,18,21)/b12-9+
InChIKeyRVLFMQKJGNEIAT-FMIVXFBMSA-N
XLogP1.69
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.69
H-Bond Donors ≤ 51
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

(E)-2-cyano-N-(3-ethoxypropyl)-3-quinoxalin-2-ylprop-2-enamide
CID 9353270
(E)-2-cyano-N-(3-methoxypropyl)-3-naphthalen-1-ylprop-2-enamide
CID 6214104
3-(4-tert-butylphenyl)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 3749505
(Z)-2-cyano-N-(3-methoxypropyl)-3-(pyridin-2-ylamino)prop-2-enamide
CID 108836709
2-cyano-N-(3-methoxypropyl)-3-(4-methylphenyl)prop-2-enamide
CID 4549023
(E)-2-cyano-N-(3-methoxypropyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 7912298
(E)-2-cyano-3-(4-cyanophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214109
2-cyano-N-(3-methoxypropyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 75268719
(Z)-2-cyano-N-(3-methoxypropyl)-3-(2-thiophen-3-yl-1,3-thiazol-4-yl)prop-2-enamide
CID 47495576
(E)-2-cyano-3-(3,4-dichlorophenyl)-N-(3-methoxypropyl)prop-2-enamide
CID 6292148
(2E,4E)-2-cyano-N-(3-methoxypropyl)-5-phenylpenta-2,4-dienamide
CID 6076664
(E)-2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6214670

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide (CID 9365550) is (E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide is COCCCNC(=O)/C(C#N)=C/c1cnc2ccccc2n1.
What is the InChIKey of (E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide?
The InChIKey is RVLFMQKJGNEIAT-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-22-8-4-7-18-16(21)12(10-17)9-13-11-19-14-5-2-3-6-15(14)20-13/h2-3,5-6,9,11H,4,7-8H2,1H3,(H,18,21)/b12-9+.
What are the key properties of (E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide?
(E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide has a molecular weight of 296.33 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-methoxypropyl)-3-quinoxalin-2-ylprop-2-enamide is sourced from PubChem (CID 9365550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).