diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium

C13H17N4O2+ — CID 9057905

IUPACdiaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium
SMILESCCOc1cccc2cc(/C(C)=N\[NH+]=C(N)N)oc12
InChIInChI=1S/C13H16N4O2/c1-3-18-10-6-4-5-9-7-11(19-12(9)10)8(2)16-17-13(14)15/h4-7H,3H2,1-2H3,(H4,14,15,17)/p+1/b16-8-
InChIKeyMZJWLOCKPCQNFY-PXNMLYILSA-O
MW261.31 g/mol
LogP-0.09
Rot. Bonds4

About diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium

diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium (PubChem CID 9057905) has the molecular formula C13H17N4O2+ and a molecular weight of 261.31 g/mol. Its IUPAC name is diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium.

Molecular Properties

Compound Namediaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium
PubChem CID9057905
Molecular FormulaC13H17N4O2+
Molecular Weight261.31 g/mol
Exact Mass261.13
IUPAC Namediaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium
SMILESCCOc1cccc2cc(/C(C)=N\[NH+]=C(N)N)oc12
InChIInChI=1S/C13H16N4O2/c1-3-18-10-6-4-5-9-7-11(19-12(9)10)8(2)16-17-13(14)15/h4-7H,3H2,1-2H3,(H4,14,15,17)/p+1/b16-8-
InChIKeyMZJWLOCKPCQNFY-PXNMLYILSA-O
XLogP-0.09
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2-fluorobenzamide
CID 9235854
1-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175726
N-[1-(7-methoxy-1-benzofuran-2-yl)ethylidene]hydroxylamine
CID 1489109
N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 9030122
2-(4-acetylphenyl)imino-8-ethoxychromene-3-carboxamide
CID 15991604
7-ethoxy-N-(4-methylsulfanylphenyl)-1-benzofuran-2-carboxamide
CID 40946707
3-acetyl-8-ethoxychromen-2-one
CID 3266617
7-ethoxy-N-naphthalen-1-yl-1-benzofuran-2-carboxamide
CID 40888860
(3R)-N-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237726
N-[(7-ethoxy-1-benzofuran-2-yl)methyl]ethanamine
CID 65440347
N-(2,3-dimethylphenyl)-7-ethoxy-1-benzofuran-2-carboxamide
CID 40888863
1-(7-ethoxy-1-benzofuran-2-yl)propan-2-ol
CID 82264246

Frequently Asked Questions

What is the IUPAC name of diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium?
The IUPAC name of diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium (CID 9057905) is diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium.
What is the SMILES notation for diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium?
The canonical SMILES for diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium is CCOc1cccc2cc(/C(C)=N\[NH+]=C(N)N)oc12.
What is the InChIKey of diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium?
The InChIKey is MZJWLOCKPCQNFY-PXNMLYILSA-O. The full InChI is InChI=1S/C13H16N4O2/c1-3-18-10-6-4-5-9-7-11(19-12(9)10)8(2)16-17-13(14)15/h4-7H,3H2,1-2H3,(H4,14,15,17)/p+1/b16-8-.
What are the key properties of diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium?
diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium has a molecular weight of 261.31 g/mol, XLogP of -0.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for diaminomethylidene-[(Z)-1-(7-ethoxy-1-benzofuran-2-yl)ethylideneamino]azanium is sourced from PubChem (CID 9057905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).