[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium

C17H20N5O3+ — CID 135690245

IUPAC[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium
SMILESNC(Nc1ccc2c(c1)OCCO2)=[NH+]c1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C17H19N5O3/c18-16(19-10-5-6-13-14(9-10)25-8-7-24-13)22-17-20-12-4-2-1-3-11(12)15(23)21-17/h5-6,9H,1-4,7-8H2,(H4,18,19,20,21,22,23)/p+1
InChIKeyZGEFGUPKTLIYST-UHFFFAOYSA-O
MW342.38 g/mol
LogP-0.44
Rot. Bonds2

About [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium

[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium (PubChem CID 135690245) has the molecular formula C17H20N5O3+ and a molecular weight of 342.38 g/mol. Its IUPAC name is [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium.

Molecular Properties

Compound Name[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium
PubChem CID135690245
Molecular FormulaC17H20N5O3+
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Name[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium
SMILESNC(Nc1ccc2c(c1)OCCO2)=[NH+]c1nc2c(c(=O)[nH]1)CCCC2
InChIInChI=1S/C17H19N5O3/c18-16(19-10-5-6-13-14(9-10)25-8-7-24-13)22-17-20-12-4-2-1-3-11(12)15(23)21-17/h5-6,9H,1-4,7-8H2,(H4,18,19,20,21,22,23)/p+1
InChIKeyZGEFGUPKTLIYST-UHFFFAOYSA-O
XLogP-0.44
TPSA116.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)azanium
CID 135505066
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 7556408
7-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxamide
CID 108799559
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)benzamide
CID 2291853
3-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-1,2,4-triazole-5-carboxamide
CID 62807876
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)urea
CID 20966659
1-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 2731589
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1-benzofuran-5-yl)urea
CID 110866610
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-oxo-5,6,7,8-tetrahydroisoquinoline-4-carboxamide
CID 118986724
4-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-sulfanylidenebutanamide
CID 82122796
6-amino-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-thia-2-azatricyclo[7.6.0.03,7]pentadeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23858453
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(furan-2-yl)-2-oxo-1H-pyrimidine-4-carboxamide
CID 110331957

Frequently Asked Questions

What is the IUPAC name of [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium?
The IUPAC name of [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium (CID 135690245) is [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium.
What is the SMILES notation for [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium?
The canonical SMILES for [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium is NC(Nc1ccc2c(c1)OCCO2)=[NH+]c1nc2c(c(=O)[nH]1)CCCC2.
What is the InChIKey of [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium?
The InChIKey is ZGEFGUPKTLIYST-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19N5O3/c18-16(19-10-5-6-13-14(9-10)25-8-7-24-13)22-17-20-12-4-2-1-3-11(12)15(23)21-17/h5-6,9H,1-4,7-8H2,(H4,18,19,20,21,22,23)/p+1.
What are the key properties of [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium?
[amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium has a molecular weight of 342.38 g/mol, XLogP of -0.44, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(2,3-dihydro-1,4-benzodioxin-6-ylamino)methylidene]-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)azanium is sourced from PubChem (CID 135690245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).