3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide

C11H16N6 — CID 10399045

IUPAC3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C(CC)=N/N=C(N)N)c1
InChIInChI=1S/C11H16N6/c1-2-9(16-17-11(14)15)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3,(H3,12,13)(H4,14,15,17)/b16-9+
InChIKeyOKYVWBONGNEVLA-CXUHLZMHSA-N
MW232.29 g/mol
LogP0.36
Rot. Bonds4

About 3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide

3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide (PubChem CID 10399045) has the molecular formula C11H16N6 and a molecular weight of 232.29 g/mol. Its IUPAC name is 3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide
PubChem CID10399045
Molecular FormulaC11H16N6
Molecular Weight232.29 g/mol
Exact Mass232.14
IUPAC Name3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C(CC)=N/N=C(N)N)c1
InChIInChI=1S/C11H16N6/c1-2-9(16-17-11(14)15)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3,(H3,12,13)(H4,14,15,17)/b16-9+
InChIKeyOKYVWBONGNEVLA-CXUHLZMHSA-N
XLogP0.36
TPSA126.63 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 50.36
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide?
The IUPAC name of 3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide (CID 10399045) is 3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide?
The canonical SMILES for 3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(/C(CC)=N/N=C(N)N)c1.
What is the InChIKey of 3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide?
The InChIKey is OKYVWBONGNEVLA-CXUHLZMHSA-N. The full InChI is InChI=1S/C11H16N6/c1-2-9(16-17-11(14)15)7-4-3-5-8(6-7)10(12)13/h3-6H,2H2,1H3,(H3,12,13)(H4,14,15,17)/b16-9+.
What are the key properties of 3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide?
3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide has a molecular weight of 232.29 g/mol, XLogP of 0.36, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-N-(diaminomethylideneamino)-C-ethylcarbonimidoyl]benzenecarboximidamide is sourced from PubChem (CID 10399045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).