3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide

C15H14Br2N4O — CID 73353685

IUPAC3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2c(Br)cc(/C(N)=N/[H])cc2Br)c1
InChIInChI=1S/C15H14Br2N4O/c16-11-5-10(15(20)21)6-12(17)13(11)22-7-8-2-1-3-9(4-8)14(18)19/h1-6H,7H2,(H3,18,19)(H3,20,21)
InChIKeyXVSUCQCRGSZTRR-UHFFFAOYSA-N
MW426.11 g/mol
LogP3.36
Rot. Bonds5

About 3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide

3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide (PubChem CID 73353685) has the molecular formula C15H14Br2N4O and a molecular weight of 426.11 g/mol. Its IUPAC name is 3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
PubChem CID73353685
Molecular FormulaC15H14Br2N4O
Molecular Weight426.11 g/mol
Exact Mass423.95
IUPAC Name3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(COc2c(Br)cc(/C(N)=N/[H])cc2Br)c1
InChIInChI=1S/C15H14Br2N4O/c16-11-5-10(15(20)21)6-12(17)13(11)22-7-8-2-1-3-9(4-8)14(18)19/h1-6H,7H2,(H3,18,19)(H3,20,21)
InChIKeyXVSUCQCRGSZTRR-UHFFFAOYSA-N
XLogP3.36
TPSA108.97 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.11
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[(3-carbamimidoylphenyl)methoxy]-3,5-dichlorobenzenecarboximidamide
CID 73355195
3-[(2,4,6-trimethylphenoxy)methyl]benzenecarboximidamide
CID 61218400
3-[(3-bromo-5-fluorophenoxy)methyl]benzenecarboximidamide
CID 81331398
3-[(2-bromophenyl)methoxymethyl]benzenecarboximidamide
CID 82253918
3-[(4-bromo-2-methylphenoxy)methyl]benzenecarboximidamide
CID 63216529
3-[(4-bromophenyl)methoxymethyl]benzenecarboximidamide;hydrochloride
CID 82253913
3-[(2-methylphenoxy)methyl]benzenecarboximidamide
CID 24701017
3-[(3-ethoxyphenoxy)methyl]benzenecarboximidamide
CID 62336532
3-[[5-[(3-ethanimidoylphenyl)methoxy]naphthalen-1-yl]oxymethyl]benzenecarboximidamide
CID 143028132
3-[[4-(2-hydroxyethyl)phenoxy]methyl]benzenecarboximidamide
CID 107709017
3-[(5-chloro-3-pyridinyl)oxymethyl]benzenecarboximidamide
CID 64602541
3-[(2,4-difluorophenoxy)methyl]benzenecarboximidamide
CID 24704765

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide?
The IUPAC name of 3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide (CID 73353685) is 3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide.
What is the SMILES notation for 3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide?
The canonical SMILES for 3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide is [H]/N=C(\N)c1cccc(COc2c(Br)cc(/C(N)=N/[H])cc2Br)c1.
What is the InChIKey of 3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide?
The InChIKey is XVSUCQCRGSZTRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Br2N4O/c16-11-5-10(15(20)21)6-12(17)13(11)22-7-8-2-1-3-9(4-8)14(18)19/h1-6H,7H2,(H3,18,19)(H3,20,21).
What are the key properties of 3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide?
3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide has a molecular weight of 426.11 g/mol, XLogP of 3.36, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[(3-carbamimidoylphenyl)methoxy]benzenecarboximidamide is sourced from PubChem (CID 73353685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).