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

C18H19Br2N3O2 — CID 149249864

IUPAC3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(C)=N/[H])cc2Br)c(Br)c1
InChIInChI=1S/C18H19Br2N3O2/c1-11(21)12-3-5-16(14(19)9-12)24-7-2-8-25-17-6-4-13(18(22)23)10-15(17)20/h3-6,9-10,21H,2,7-8H2,1H3,(H3,22,23)/b21-11+
InChIKeyXNVKFEOPQNCDKA-SRZZPIQSSA-N
MW469.18 g/mol
LogP4.73
Rot. Bonds8

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

3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide (PubChem CID 149249864) has the molecular formula C18H19Br2N3O2 and a molecular weight of 469.18 g/mol. Its IUPAC name is 3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide
PubChem CID149249864
Molecular FormulaC18H19Br2N3O2
Molecular Weight469.18 g/mol
Exact Mass466.98
IUPAC Name3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(C)=N/[H])cc2Br)c(Br)c1
InChIInChI=1S/C18H19Br2N3O2/c1-11(21)12-3-5-16(14(19)9-12)24-7-2-8-25-17-6-4-13(18(22)23)10-15(17)20/h3-6,9-10,21H,2,7-8H2,1H3,(H3,22,23)/b21-11+
InChIKeyXNVKFEOPQNCDKA-SRZZPIQSSA-N
XLogP4.73
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.18
LogP ≤ 54.73
H-Bond Donors ≤ 53
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

3-bromo-4-[3-(dimethylamino)propoxy]benzenecarboximidamide
CID 82798606
3-bromo-4-(4-methylpentoxy)benzenecarboximidamide
CID 82799328
3-bromo-4-[2-(3-methoxypropoxy)ethoxy]benzenecarboximidamide
CID 103177914
3-bromo-4-(3,3,3-trifluoropropoxy)benzenecarboximidamide
CID 82955098
4-butoxy-3-methylbenzenecarboximidamide
CID 60929965
3-bromo-4-[(2-methylpropan-2-yl)oxy]benzenecarboximidamide
CID 82799228
4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide
CID 61103074
3-bromo-4-(2,4,5-trichlorophenoxy)benzenecarboximidamide
CID 82799225
3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenecarboximidamide
CID 103402785
3-bromo-4-(4-methylphenoxy)benzenecarboximidamide
CID 82799325
4-(3-fluoropropoxy)-3-methoxybenzenecarboximidamide
CID 81106848
3-methoxy-4-propoxybenzenecarboximidamide
CID 24709016

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide (CID 149249864) is 3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCCOc2ccc(/C(C)=N/[H])cc2Br)c(Br)c1.
What is the InChIKey of 3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide?
The InChIKey is XNVKFEOPQNCDKA-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H19Br2N3O2/c1-11(21)12-3-5-16(14(19)9-12)24-7-2-8-25-17-6-4-13(18(22)23)10-15(17)20/h3-6,9-10,21H,2,7-8H2,1H3,(H3,22,23)/b21-11+.
What are the key properties of 3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide?
3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide has a molecular weight of 469.18 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[3-(2-bromo-4-ethanimidoylphenoxy)propoxy]benzenecarboximidamide is sourced from PubChem (CID 149249864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).