4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride

C19H26Cl2N6 — CID 45264347

IUPAC4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCCN(c3ccc(/C(N)=N/[H])cc3)CC2)cc1
InChIInChI=1S/C19H24N6.2ClH/c20-18(21)14-2-6-16(7-3-14)24-10-1-11-25(13-12-24)17-8-4-15(5-9-17)19(22)23;;/h2-9H,1,10-13H2,(H3,20,21)(H3,22,23);2*1H
InChIKeyXBSMSKFOCSKPQN-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.82
Rot. Bonds4

About 4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride

4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride (PubChem CID 45264347) has the molecular formula C19H26Cl2N6 and a molecular weight of 409.37 g/mol. Its IUPAC name is 4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride
PubChem CID45264347
Molecular FormulaC19H26Cl2N6
Molecular Weight409.37 g/mol
Exact Mass408.16
IUPAC Name4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(N2CCCN(c3ccc(/C(N)=N/[H])cc3)CC2)cc1
InChIInChI=1S/C19H24N6.2ClH/c20-18(21)14-2-6-16(7-3-14)24-10-1-11-25(13-12-24)17-8-4-15(5-9-17)19(22)23;;/h2-9H,1,10-13H2,(H3,20,21)(H3,22,23);2*1H
InChIKeyXBSMSKFOCSKPQN-UHFFFAOYSA-N
XLogP2.82
TPSA106.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride (CID 45264347) is 4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(N2CCCN(c3ccc(/C(N)=N/[H])cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride?
The InChIKey is XBSMSKFOCSKPQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6.2ClH/c20-18(21)14-2-6-16(7-3-14)24-10-1-11-25(13-12-24)17-8-4-15(5-9-17)19(22)23;;/h2-9H,1,10-13H2,(H3,20,21)(H3,22,23);2*1H.
What are the key properties of 4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride?
4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride has a molecular weight of 409.37 g/mol, XLogP of 2.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-carbamimidoylphenyl)-1,4-diazepan-1-yl]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 45264347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).