1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine

C12H17N7O — CID 57142610

IUPAC1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine
SMILES[H]/N=C(\N)N(N=C(C)c1cccc(C(C)=O)c1N)/C(N)=N/[H]
InChIInChI=1S/C12H17N7O/c1-6(18-19(11(14)15)12(16)17)8-4-3-5-9(7(2)20)10(8)13/h3-5H,13H2,1-2H3,(H3,14,15)(H3,16,17)
InChIKeyHMKCHNKOBJMTEB-UHFFFAOYSA-N
MW275.32 g/mol
LogP0.28
Rot. Bonds3

About 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine

1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine (PubChem CID 57142610) has the molecular formula C12H17N7O and a molecular weight of 275.32 g/mol. Its IUPAC name is 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine.

Molecular Properties

Compound Name1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine
PubChem CID57142610
Molecular FormulaC12H17N7O
Molecular Weight275.32 g/mol
Exact Mass275.15
IUPAC Name1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine
SMILES[H]/N=C(\N)N(N=C(C)c1cccc(C(C)=O)c1N)/C(N)=N/[H]
InChIInChI=1S/C12H17N7O/c1-6(18-19(11(14)15)12(16)17)8-4-3-5-9(7(2)20)10(8)13/h3-5H,13H2,1-2H3,(H3,14,15)(H3,16,17)
InChIKeyHMKCHNKOBJMTEB-UHFFFAOYSA-N
XLogP0.28
TPSA158.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 50.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine?
The IUPAC name of 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine (CID 57142610) is 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine.
What is the SMILES notation for 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine?
The canonical SMILES for 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine is [H]/N=C(\N)N(N=C(C)c1cccc(C(C)=O)c1N)/C(N)=N/[H].
What is the InChIKey of 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine?
The InChIKey is HMKCHNKOBJMTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O/c1-6(18-19(11(14)15)12(16)17)8-4-3-5-9(7(2)20)10(8)13/h3-5H,13H2,1-2H3,(H3,14,15)(H3,16,17).
What are the key properties of 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine?
1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine has a molecular weight of 275.32 g/mol, XLogP of 0.28, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine is sourced from PubChem (CID 57142610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).