3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide

C17H18Br2N4O2 — CID 11974

💊View drug profile → dibrompropamidine
IUPAC3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2Br)c(Br)c1
InChIInChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)
InChIKeyGMJFVGRUYJHMCO-UHFFFAOYSA-N
MW470.17 g/mol
LogP3.63
Rot. Bonds8

About 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide

3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide (PubChem CID 11974) has the molecular formula C17H18Br2N4O2 and a molecular weight of 470.17 g/mol. Its IUPAC name is 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide
PubChem CID11974
Molecular FormulaC17H18Br2N4O2
Molecular Weight470.17 g/mol
Exact Mass467.98
IUPAC Name3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2Br)c(Br)c1
InChIInChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23)
InChIKeyGMJFVGRUYJHMCO-UHFFFAOYSA-N
XLogP3.63
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.17
LogP ≤ 53.63
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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Related Compounds

Pentamidine
CID 4735
Hexamidine
CID 65130
Propamidine
CID 64949
Dibromopropamidine isethionate
CID 11973
Propamidine dihydrochloride
CID 80467
4,4'-(1,4-Butanediylbis(oxy))bis-benzenecarboximidamide
CID 129419
Pentamidine dihydrochloride
CID 10431865
2-Hydroxyethanesulphonic acid, compound with 4,4'-(hexane-1,6-diylbis(oxy))bis(3-bromobenzenecarboxamidine) (2:1)
CID 153876
Dibrompropamidine isetionate
CID 16735405
Heptamidine
CID 9929221
trans-1,4-Bis[4-amidinophenoxy]-2-butene
CID 6473905
4-[6-(4-Carbamimidoylphenoxy)hexoxy]-3-iodobenzenecarboximidamide
CID 411406

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide (CID 11974) is 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(N)=N/[H])cc2Br)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide?
The InChIKey is GMJFVGRUYJHMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Br2N4O2/c18-12-8-10(16(20)21)2-4-14(12)24-6-1-7-25-15-5-3-11(17(22)23)9-13(15)19/h2-5,8-9H,1,6-7H2,(H3,20,21)(H3,22,23).
What are the key properties of 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide?
3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide has a molecular weight of 470.17 g/mol, XLogP of 3.63, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(2-bromo-4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide is sourced from PubChem (CID 11974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).