3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride

C18H24Cl2N4O2 — CID 13236162

IUPAC3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(OCCCCOc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C18H22N4O2.2ClH/c19-17(20)13-5-3-7-15(11-13)23-9-1-2-10-24-16-8-4-6-14(12-16)18(21)22;;/h3-8,11-12H,1-2,9-10H2,(H3,19,20)(H3,21,22);2*1H
InChIKeyCQHNAZYKRYWFHR-UHFFFAOYSA-N
MW399.32 g/mol
LogP3.34
Rot. Bonds9

About 3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride

3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride (PubChem CID 13236162) has the molecular formula C18H24Cl2N4O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is 3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound Name3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride
PubChem CID13236162
Molecular FormulaC18H24Cl2N4O2
Molecular Weight399.32 g/mol
Exact Mass398.13
IUPAC Name3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1cccc(OCCCCOc2cccc(/C(N)=N/[H])c2)c1
InChIInChI=1S/C18H22N4O2.2ClH/c19-17(20)13-5-3-7-15(11-13)23-9-1-2-10-24-16-8-4-6-14(12-16)18(21)22;;/h3-8,11-12H,1-2,9-10H2,(H3,19,20)(H3,21,22);2*1H
InChIKeyCQHNAZYKRYWFHR-UHFFFAOYSA-N
XLogP3.34
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 53.34
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride?
The IUPAC name of 3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride (CID 13236162) is 3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for 3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride?
The canonical SMILES for 3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1cccc(OCCCCOc2cccc(/C(N)=N/[H])c2)c1.
What is the InChIKey of 3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride?
The InChIKey is CQHNAZYKRYWFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2.2ClH/c19-17(20)13-5-3-7-15(11-13)23-9-1-2-10-24-16-8-4-6-14(12-16)18(21)22;;/h3-8,11-12H,1-2,9-10H2,(H3,19,20)(H3,21,22);2*1H.
What are the key properties of 3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride?
3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride has a molecular weight of 399.32 g/mol, XLogP of 3.34, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-carbamimidoylphenoxy)butoxy]benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 13236162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).