N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide

C17H17N5O4 — CID 3121391

IUPACN-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
SMILESCC(CC(=O)Nc1ccc2c(c1)OCCO2)=NNC(=O)c1cnccn1
InChIInChI=1S/C17H17N5O4/c1-11(21-22-17(24)13-10-18-4-5-19-13)8-16(23)20-12-2-3-14-15(9-12)26-7-6-25-14/h2-5,9-10H,6-8H2,1H3,(H,20,23)(H,22,24)
InChIKeyWKRZPBLOJCUAQG-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.38
Rot. Bonds5

About N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide

N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide (PubChem CID 3121391) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
PubChem CID3121391
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC NameN-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide
SMILESCC(CC(=O)Nc1ccc2c(c1)OCCO2)=NNC(=O)c1cnccn1
InChIInChI=1S/C17H17N5O4/c1-11(21-22-17(24)13-10-18-4-5-19-13)8-16(23)20-12-2-3-14-15(9-12)26-7-6-25-14/h2-5,9-10H,6-8H2,1H3,(H,20,23)(H,22,24)
InChIKeyWKRZPBLOJCUAQG-UHFFFAOYSA-N
XLogP1.38
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazine-2-carboxamide
CID 695351
2-chloro-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3105547
2-bromo-N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3689999
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpyrazine-2-carboxamide
CID 9464716
(3E)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(formylhydrazinylidene)butanamide
CID 16740219
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] pyrazine-2-carboxylate
CID 7985432
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxobutanamide
CID 2885675
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]butanamide
CID 3105585
2-amino-N-[[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]benzamide
CID 3790241
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-pyrazin-2-ylpiperazin-1-yl)acetamide
CID 18146864
N-[(Z)-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutan-2-ylidene]amino]-1-hydroxynaphthalene-2-carboxamide
CID 7369780
(3E)-N-(1,3-benzodioxol-5-yl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 17384616

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
The IUPAC name of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide (CID 3121391) is N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide.
What is the SMILES notation for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
The canonical SMILES for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide is CC(CC(=O)Nc1ccc2c(c1)OCCO2)=NNC(=O)c1cnccn1.
What is the InChIKey of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
The InChIKey is WKRZPBLOJCUAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-11(21-22-17(24)13-10-18-4-5-19-13)8-16(23)20-12-2-3-14-15(9-12)26-7-6-25-14/h2-5,9-10H,6-8H2,1H3,(H,20,23)(H,22,24).
What are the key properties of N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide?
N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide has a molecular weight of 355.35 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutan-2-ylidene]amino]pyrazine-2-carboxamide is sourced from PubChem (CID 3121391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).