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

C12H19Cl2N7O — CID 87459652

IUPAC1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(N=C(C)c1cccc(C(C)=O)c1N)/C(N)=N/[H]
InChIInChI=1S/C12H17N7O.2ClH/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);2*1H
InChIKeyNSDPGWXEATUUFZ-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.13
Rot. Bonds3

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

1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine;dihydrochloride (PubChem CID 87459652) has the molecular formula C12H19Cl2N7O and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine;dihydrochloride.

Molecular Properties

Compound Name1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine;dihydrochloride
PubChem CID87459652
Molecular FormulaC12H19Cl2N7O
Molecular Weight348.24 g/mol
Exact Mass347.10
IUPAC Name1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)N(N=C(C)c1cccc(C(C)=O)c1N)/C(N)=N/[H]
InChIInChI=1S/C12H17N7O.2ClH/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);2*1H
InChIKeyNSDPGWXEATUUFZ-UHFFFAOYSA-N
XLogP1.13
TPSA158.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.13
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;dihydrochloride?
The IUPAC name of 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine;dihydrochloride (CID 87459652) is 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine;dihydrochloride.
What is the SMILES notation for 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine;dihydrochloride?
The canonical SMILES for 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine;dihydrochloride is Cl.Cl.[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;dihydrochloride?
The InChIKey is NSDPGWXEATUUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N7O.2ClH/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);2*1H.
What are the key properties of 1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine;dihydrochloride?
1-[1-(3-acetyl-2-aminophenyl)ethylideneamino]-1-carbamimidoylguanidine;dihydrochloride has a molecular weight of 348.24 g/mol, XLogP of 1.13, 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;dihydrochloride is sourced from PubChem (CID 87459652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).