3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide

C18H17BrN4O — CID 3778070

IUPAC3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide
SMILESCC(Cn1cnc2ccccc21)C(=O)NN=Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O/c1-13(11-23-12-20-16-4-2-3-5-17(16)23)18(24)22-21-10-14-6-8-15(19)9-7-14/h2-10,12-13H,11H2,1H3,(H,22,24)
InChIKeyVEFLMADNCVCUON-UHFFFAOYSA-N
MW385.27 g/mol
LogP3.59
Rot. Bonds5

About 3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide

3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide (PubChem CID 3778070) has the molecular formula C18H17BrN4O and a molecular weight of 385.27 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide
PubChem CID3778070
Molecular FormulaC18H17BrN4O
Molecular Weight385.27 g/mol
Exact Mass384.06
IUPAC Name3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide
SMILESCC(Cn1cnc2ccccc21)C(=O)NN=Cc1ccc(Br)cc1
InChIInChI=1S/C18H17BrN4O/c1-13(11-23-12-20-16-4-2-3-5-17(16)23)18(24)22-21-10-14-6-8-15(19)9-7-14/h2-10,12-13H,11H2,1H3,(H,22,24)
InChIKeyVEFLMADNCVCUON-UHFFFAOYSA-N
XLogP3.59
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.27
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[[4-(dimethylamino)phenyl]methylideneamino]-2-methylpropanamide
CID 3522624
3-(benzimidazol-1-yl)-N-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanamide
CID 3775209
(2R)-3-(benzimidazol-1-yl)-N-[(Z)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-2-methylpropanamide
CID 136739135
3-(benzimidazol-1-yl)-2-methyl-N-(thiophen-2-ylmethylideneamino)propanamide
CID 4164331
2-(benzimidazol-1-yl)-N-[(Z)-(4-phenylphenyl)methylideneamino]acetamide
CID 9121187
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595
2-(benzimidazol-1-yl)-N-[(E)-(4-tert-butylphenyl)methylideneamino]acetamide
CID 6900476
N-[(Z)-(4-anilinophenyl)methylideneamino]-2-(benzimidazol-1-yl)acetamide
CID 9044974
2-(benzimidazol-1-yl)-N-[(Z)-(2-bromophenyl)methylideneamino]acetamide
CID 6264883
1-(benzimidazol-1-yl)propan-2-ol
CID 22504258
N-[(4-bromophenyl)methylideneamino]-2,2-diphenylacetamide
CID 3462678

Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide?
The IUPAC name of 3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide (CID 3778070) is 3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide is CC(Cn1cnc2ccccc21)C(=O)NN=Cc1ccc(Br)cc1.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide?
The InChIKey is VEFLMADNCVCUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O/c1-13(11-23-12-20-16-4-2-3-5-17(16)23)18(24)22-21-10-14-6-8-15(19)9-7-14/h2-10,12-13H,11H2,1H3,(H,22,24).
What are the key properties of 3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide?
3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide has a molecular weight of 385.27 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-[(4-bromophenyl)methylideneamino]-2-methylpropanamide is sourced from PubChem (CID 3778070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).