2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride

C9H13ClN4O — CID 54603644

IUPAC2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride
SMILESCOc1cccc(/C=N/N=C(N)N)c1.Cl
InChIInChI=1S/C9H12N4O.ClH/c1-14-8-4-2-3-7(5-8)6-12-13-9(10)11;/h2-6H,1H3,(H4,10,11,13);1H/b12-6+;
InChIKeyCVJIBDQLFUCDRK-WXIWBVQFSA-N
MW228.68 g/mol
LogP0.72
Rot. Bonds3

About 2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride

2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride (PubChem CID 54603644) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride
PubChem CID54603644
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride
SMILESCOc1cccc(/C=N/N=C(N)N)c1.Cl
InChIInChI=1S/C9H12N4O.ClH/c1-14-8-4-2-3-7(5-8)6-12-13-9(10)11;/h2-6H,1H3,(H4,10,11,13);1H/b12-6+;
InChIKeyCVJIBDQLFUCDRK-WXIWBVQFSA-N
XLogP0.72
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 50.72
H-Bond Donors ≤ 52
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 2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride (CID 54603644) is 2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride is COc1cccc(/C=N/N=C(N)N)c1.Cl.
What is the InChIKey of 2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
The InChIKey is CVJIBDQLFUCDRK-WXIWBVQFSA-N. The full InChI is InChI=1S/C9H12N4O.ClH/c1-14-8-4-2-3-7(5-8)6-12-13-9(10)11;/h2-6H,1H3,(H4,10,11,13);1H/b12-6+;.
What are the key properties of 2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride?
2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride has a molecular weight of 228.68 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-methoxyphenyl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 54603644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).