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

C18H16Br2N4O2 — CID 136739135

IUPAC(2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide
SMILESC[C@H](Cn1cnc2ccccc21)C(=O)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C18H16Br2N4O2/c1-11(9-24-10-21-15-4-2-3-5-16(15)24)18(26)23-22-8-12-6-13(19)7-14(20)17(12)25/h2-8,10-11,25H,9H2,1H3,(H,23,26)/b22-8-/t11-/m1/s1
InChIKeyDACZQMVLDVTJLF-RAUJGMTKSA-N
MW480.16 g/mol
LogP4.05
Rot. Bonds5

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

(2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide (PubChem CID 136739135) has the molecular formula C18H16Br2N4O2 and a molecular weight of 480.16 g/mol. Its IUPAC name is (2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide
PubChem CID136739135
Molecular FormulaC18H16Br2N4O2
Molecular Weight480.16 g/mol
Exact Mass477.96
IUPAC Name(2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide
SMILESC[C@H](Cn1cnc2ccccc21)C(=O)N/N=C\c1cc(Br)cc(Br)c1O
InChIInChI=1S/C18H16Br2N4O2/c1-11(9-24-10-21-15-4-2-3-5-16(15)24)18(26)23-22-8-12-6-13(19)7-14(20)17(12)25/h2-8,10-11,25H,9H2,1H3,(H,23,26)/b22-8-/t11-/m1/s1
InChIKeyDACZQMVLDVTJLF-RAUJGMTKSA-N
XLogP4.05
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.16
LogP ≤ 54.05
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

3-(benzimidazol-1-yl)-N-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanamide
CID 3775209
3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide
CID 3778070
3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide
CID 4164331
3-(benzimidazol-1-yl)-N-[[4-(dimethylamino)phenyl]methylideneamino]-2-methylpropanamide
CID 3522624
2-(benzimidazol-1-yl)-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 6264883
N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)sulfanylacetamide
CID 136757749
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
(2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(4-ethoxyanilino)propanamide
CID 136887161
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-(5-phenyltetrazol-2-yl)acetamide
CID 1079468
(2S)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-quinolin-8-yloxypropanamide
CID 136909081
N-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-iodobenzamide
CID 2247557
2-(benzimidazol-1-yl)-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 728512

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide?
The IUPAC name of (2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide (CID 136739135) is (2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide.
What is the SMILES notation for (2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide?
The canonical SMILES for (2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide is C[C@H](Cn1cnc2ccccc21)C(=O)N/N=C\c1cc(Br)cc(Br)c1O.
What is the InChIKey of (2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide?
The InChIKey is DACZQMVLDVTJLF-RAUJGMTKSA-N. The full InChI is InChI=1S/C18H16Br2N4O2/c1-11(9-24-10-21-15-4-2-3-5-16(15)24)18(26)23-22-8-12-6-13(19)7-14(20)17(12)25/h2-8,10-11,25H,9H2,1H3,(H,23,26)/b22-8-/t11-/m1/s1.
What are the key properties of (2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide?
(2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide has a molecular weight of 480.16 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide is sourced from PubChem (CID 136739135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).