3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide

C17H14Br2N4O2 — CID 3727808

IUPAC3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCn1cnc2ccccc21)NN=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C17H14Br2N4O2/c18-12-7-11(17(25)13(19)8-12)9-21-22-16(24)5-6-23-10-20-14-3-1-2-4-15(14)23/h1-4,7-10,25H,5-6H2,(H,22,24)
InChIKeyUVCQMULQKGVSQH-UHFFFAOYSA-N
MW466.13 g/mol
LogP3.81
Rot. Bonds5

About 3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide

3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 3727808) has the molecular formula C17H14Br2N4O2 and a molecular weight of 466.13 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID3727808
Molecular FormulaC17H14Br2N4O2
Molecular Weight466.13 g/mol
Exact Mass463.95
IUPAC Name3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCn1cnc2ccccc21)NN=Cc1cc(Br)cc(Br)c1O
InChIInChI=1S/C17H14Br2N4O2/c18-12-7-11(17(25)13(19)8-12)9-21-22-16(24)5-6-23-10-20-14-3-1-2-4-15(14)23/h1-4,7-10,25H,5-6H2,(H,22,24)
InChIKeyUVCQMULQKGVSQH-UHFFFAOYSA-N
XLogP3.81
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.13
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1H-Benzimidazol-2-yl)sulfanyl]-N'-[(3-bromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]propanehydrazide
CID 5031329
(E)-2-(1H-Benzo[d]imidazol-2-ylthio)-N'-(5-bromo-2-hydroxybenzylidene)propanehydrazide
CID 135496218
5-bromo-2-hydroxy-N-[1-(1-methylbenzimidazol-2-yl)ethylideneamino]benzamide
CID 73349842
2-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-4-bromophenol
CID 3693385
(E)-3-(1H-benzo[d]imidazol-1-yl)-N'-(2-hydroxybenzylidene)propanehydrazide
CID 135517132
2-(1H-benzimidazol-1-yl)-N'-(3-hydroxybenzylidene)acetohydrazide
CID 9557079
2-[(E)-(1H-3,1-benzimidazol-3-ium-1-ylimino)methyl]-4-bromophenolate
CID 135513625
(E)-3-(1H-benzo[d]imidazol-1-yl)-N'-(4-hydroxybenzylidene)propanehydrazide
CID 135517145
N-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-[2-(phenylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 136264074
2-[(1-benzyl-1H-benzimidazol-2-yl)sulfanyl]-N'-[(E)-(5-bromo-2-hydroxyphenyl)methylidene]acetohydrazide
CID 135465437
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-(2-methylbenzimidazol-1-yl)propanamide
CID 136232737
(E)-N'-(3,5-dibromo-2-hydroxybenzylidene)-2-((1-methyl-1H-benzo[d]imidazol-2-yl)thio)acetohydrazide
CID 135628836

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide (CID 3727808) is 3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide is O=C(CCn1cnc2ccccc21)NN=Cc1cc(Br)cc(Br)c1O.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is UVCQMULQKGVSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2N4O2/c18-12-7-11(17(25)13(19)8-12)9-21-22-16(24)5-6-23-10-20-14-3-1-2-4-15(14)23/h1-4,7-10,25H,5-6H2,(H,22,24).
What are the key properties of 3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide?
3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 466.13 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 3727808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).