3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide

C13H20N6 — CID 10106685

IUPAC3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=N/N/C(N)=N/CCCC)c1
InChIInChI=1S/C13H20N6/c1-2-3-7-17-13(16)19-18-9-10-5-4-6-11(8-10)12(14)15/h4-6,8-9H,2-3,7H2,1H3,(H3,14,15)(H3,16,17,19)/b18-9+
InChIKeyHVBKORMPIPLPHH-GIJQJNRQSA-N
MW260.35 g/mol
LogP1.01
Rot. Bonds6

About 3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide

3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide (PubChem CID 10106685) has the molecular formula C13H20N6 and a molecular weight of 260.35 g/mol. Its IUPAC name is 3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide
PubChem CID10106685
Molecular FormulaC13H20N6
Molecular Weight260.35 g/mol
Exact Mass260.17
IUPAC Name3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(/C=N/N/C(N)=N/CCCC)c1
InChIInChI=1S/C13H20N6/c1-2-3-7-17-13(16)19-18-9-10-5-4-6-11(8-10)12(14)15/h4-6,8-9H,2-3,7H2,1H3,(H3,14,15)(H3,16,17,19)/b18-9+
InChIKeyHVBKORMPIPLPHH-GIJQJNRQSA-N
XLogP1.01
TPSA112.64 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.35
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide?
The IUPAC name of 3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide (CID 10106685) is 3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(/C=N/N/C(N)=N/CCCC)c1.
What is the InChIKey of 3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide?
The InChIKey is HVBKORMPIPLPHH-GIJQJNRQSA-N. The full InChI is InChI=1S/C13H20N6/c1-2-3-7-17-13(16)19-18-9-10-5-4-6-11(8-10)12(14)15/h4-6,8-9H,2-3,7H2,1H3,(H3,14,15)(H3,16,17,19)/b18-9+.
What are the key properties of 3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide?
3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide has a molecular weight of 260.35 g/mol, XLogP of 1.01, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-[(N'-butylcarbamimidoyl)hydrazinylidene]methyl]benzenecarboximidamide is sourced from PubChem (CID 10106685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).