1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine

C13H17ClN4O — CID 118626376

IUPAC1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine
SMILES[H]/N=C(\N)N(/N=C/c1ccccc1Cl)OCC=C(C)C
InChIInChI=1S/C13H17ClN4O/c1-10(2)7-8-19-18(13(15)16)17-9-11-5-3-4-6-12(11)14/h3-7,9H,8H2,1-2H3,(H3,15,16)/b17-9+
InChIKeyJXBAOVONGUYVDB-RQZCQDPDSA-N
MW280.76 g/mol
LogP2.77
Rot. Bonds5

About 1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine

1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine (PubChem CID 118626376) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine.

Molecular Properties

Compound Name1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine
PubChem CID118626376
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine
SMILES[H]/N=C(\N)N(/N=C/c1ccccc1Cl)OCC=C(C)C
InChIInChI=1S/C13H17ClN4O/c1-10(2)7-8-19-18(13(15)16)17-9-11-5-3-4-6-12(11)14/h3-7,9H,8H2,1-2H3,(H3,15,16)/b17-9+
InChIKeyJXBAOVONGUYVDB-RQZCQDPDSA-N
XLogP2.77
TPSA74.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.77
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': 'isolated_alkene', '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 1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine?
The IUPAC name of 1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine (CID 118626376) is 1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine.
What is the SMILES notation for 1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine?
The canonical SMILES for 1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine is [H]/N=C(\N)N(/N=C/c1ccccc1Cl)OCC=C(C)C.
What is the InChIKey of 1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine?
The InChIKey is JXBAOVONGUYVDB-RQZCQDPDSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-10(2)7-8-19-18(13(15)16)17-9-11-5-3-4-6-12(11)14/h3-7,9H,8H2,1-2H3,(H3,15,16)/b17-9+.
What are the key properties of 1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine?
1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine has a molecular weight of 280.76 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(2-chlorophenyl)methylideneamino]-1-(3-methylbut-2-enoxy)guanidine is sourced from PubChem (CID 118626376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).