2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine

C12H16N4O2 — CID 9057972

IUPAC2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine
SMILESC/C(=N/N=C(N)N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H16N4O2/c1-8(15-16-12(13)14)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7H,2,5-6H2,1H3,(H4,13,14,16)/b15-8-
InChIKeyKPTREYXSVKCHOH-NVNXTCNLSA-N
MW248.29 g/mol
LogP0.85
Rot. Bonds2

About 2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine

2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine (PubChem CID 9057972) has the molecular formula C12H16N4O2 and a molecular weight of 248.29 g/mol. Its IUPAC name is 2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine.

Molecular Properties

Compound Name2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine
PubChem CID9057972
Molecular FormulaC12H16N4O2
Molecular Weight248.29 g/mol
Exact Mass248.13
IUPAC Name2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine
SMILESC/C(=N/N=C(N)N)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H16N4O2/c1-8(15-16-12(13)14)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7H,2,5-6H2,1H3,(H4,13,14,16)/b15-8-
InChIKeyKPTREYXSVKCHOH-NVNXTCNLSA-N
XLogP0.85
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[(E)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 99042040
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 4542130
N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide
CID 9120866
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylidene]hydroxylamine
CID 3146849
N-[(E)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]pyrimidin-2-amine
CID 95761894
4-[(2Z)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylidene]hydrazinyl]benzoic acid
CID 75460452
2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]guanidine;hydrochloride
CID 160531205
2-[(E)-1-(3,4-dihydroxyphenyl)ethylideneamino]guanidine
CID 135475507
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-one
CID 116560166
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-fluorobut-2-enoic acid
CID 79729459
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarbothioamide
CID 4029467

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine?
The IUPAC name of 2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine (CID 9057972) is 2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine.
What is the SMILES notation for 2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine?
The canonical SMILES for 2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine is C/C(=N/N=C(N)N)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine?
The InChIKey is KPTREYXSVKCHOH-NVNXTCNLSA-N. The full InChI is InChI=1S/C12H16N4O2/c1-8(15-16-12(13)14)9-3-4-10-11(7-9)18-6-2-5-17-10/h3-4,7H,2,5-6H2,1H3,(H4,13,14,16)/b15-8-.
What are the key properties of 2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine?
2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine has a molecular weight of 248.29 g/mol, XLogP of 0.85, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]guanidine is sourced from PubChem (CID 9057972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).