4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride

C16H22Cl2N6 — CID 46837859

IUPAC4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(NCCNc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C16H20N6.2ClH/c17-15(18)11-1-5-13(6-2-11)21-9-10-22-14-7-3-12(4-8-14)16(19)20;;/h1-8,21-22H,9-10H2,(H3,17,18)(H3,19,20);2*1H
InChIKeyQKPKZTGTFUYFDJ-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.62
Rot. Bonds7

About 4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride

4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride (PubChem CID 46837859) has the molecular formula C16H22Cl2N6 and a molecular weight of 369.30 g/mol. Its IUPAC name is 4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
PubChem CID46837859
Molecular FormulaC16H22Cl2N6
Molecular Weight369.30 g/mol
Exact Mass368.13
IUPAC Name4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(NCCNc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C16H20N6.2ClH/c17-15(18)11-1-5-13(6-2-11)21-9-10-22-14-7-3-12(4-8-14)16(19)20;;/h1-8,21-22H,9-10H2,(H3,17,18)(H3,19,20);2*1H
InChIKeyQKPKZTGTFUYFDJ-UHFFFAOYSA-N
XLogP2.62
TPSA123.80 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.30
LogP ≤ 52.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

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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Related Compounds

4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
4-(2-hydroxypropylamino)benzenecarboximidamide
CID 82240553
N-(4-carbamimidoylphenyl)acetamide;hydrochloride
CID 171776366
4-[(4-phenylphenyl)methylamino]benzenecarboximidamide
CID 142223741
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
4-(hydroxymethyl)benzenecarboximidamide;hydrochloride
CID 15597453
4-(1,3-thiazol-2-ylmethylamino)benzenecarboximidamide
CID 70094072
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
4-fluorobenzenecarboximidamide;hydroiodide
CID 68780775
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404821
4-ethylbenzenecarboximidamide;hydrochloride
CID 15564107
4-(sulfamoylamino)benzenecarboximidamide
CID 114959670

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride (CID 46837859) is 4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(NCCNc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride?
The InChIKey is QKPKZTGTFUYFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6.2ClH/c17-15(18)11-1-5-13(6-2-11)21-9-10-22-14-7-3-12(4-8-14)16(19)20;;/h1-8,21-22H,9-10H2,(H3,17,18)(H3,19,20);2*1H.
What are the key properties of 4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride?
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride has a molecular weight of 369.30 g/mol, XLogP of 2.62, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 46837859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).