4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide

C18H24N6O — CID 11772185

IUPAC4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCCOCCNc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C18H24N6O/c19-17(20)13-1-5-15(6-2-13)23-9-11-25-12-10-24-16-7-3-14(4-8-16)18(21)22/h1-8,23-24H,9-12H2,(H3,19,20)(H3,21,22)
InChIKeyNLXVACAPRRYAAY-UHFFFAOYSA-N
MW340.43 g/mol
LogP1.80
Rot. Bonds10

About 4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide

4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide (PubChem CID 11772185) has the molecular formula C18H24N6O and a molecular weight of 340.43 g/mol. Its IUPAC name is 4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide
PubChem CID11772185
Molecular FormulaC18H24N6O
Molecular Weight340.43 g/mol
Exact Mass340.20
IUPAC Name4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCCOCCNc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C18H24N6O/c19-17(20)13-1-5-15(6-2-13)23-9-11-25-12-10-24-16-7-3-14(4-8-16)18(21)22/h1-8,23-24H,9-12H2,(H3,19,20)(H3,21,22)
InChIKeyNLXVACAPRRYAAY-UHFFFAOYSA-N
XLogP1.80
TPSA133.03 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.43
LogP ≤ 51.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide?
The IUPAC name of 4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide (CID 11772185) is 4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide?
The canonical SMILES for 4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCCOCCNc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide?
The InChIKey is NLXVACAPRRYAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O/c19-17(20)13-1-5-15(6-2-13)23-9-11-25-12-10-24-16-7-3-14(4-8-16)18(21)22/h1-8,23-24H,9-12H2,(H3,19,20)(H3,21,22).
What are the key properties of 4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide?
4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide has a molecular weight of 340.43 g/mol, XLogP of 1.80, 10 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-carbamimidoylanilino)ethoxy]ethylamino]benzenecarboximidamide is sourced from PubChem (CID 11772185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).