2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide

C36H28BrClN6O2 — CID 159521762

IUPAC2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide
SMILESO=C(Cn1cnc2ccccc21)Nc1ccc(-c2ccccc2Cl)cc1.O=C(Cn1cnc2ccccc21)Nc1ccc(Br)cc1
InChIInChI=1S/C21H16ClN3O.C15H12BrN3O/c22-18-6-2-1-5-17(18)15-9-11-16(12-10-15)24-21(26)13-25-14-23-19-7-3-4-8-20(19)25;16-11-5-7-12(8-6-11)18-15(20)9-19-10-17-13-3-1-2-4-14(13)19/h1-12,14H,13H2,(H,24,26);1-8,10H,9H2,(H,18,20)
InChIKeyMBWUYVHKSRMQKV-UHFFFAOYSA-N
MW692.02 g/mol
LogP8.43
Rot. Bonds7

About 2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide

2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide (PubChem CID 159521762) has the molecular formula C36H28BrClN6O2 and a molecular weight of 692.02 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide
PubChem CID159521762
Molecular FormulaC36H28BrClN6O2
Molecular Weight692.02 g/mol
Exact Mass690.11
IUPAC Name2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide
SMILESO=C(Cn1cnc2ccccc21)Nc1ccc(-c2ccccc2Cl)cc1.O=C(Cn1cnc2ccccc21)Nc1ccc(Br)cc1
InChIInChI=1S/C21H16ClN3O.C15H12BrN3O/c22-18-6-2-1-5-17(18)15-9-11-16(12-10-15)24-21(26)13-25-14-23-19-7-3-4-8-20(19)25;16-11-5-7-12(8-6-11)18-15(20)9-19-10-17-13-3-1-2-4-14(13)19/h1-12,14H,13H2,(H,24,26);1-8,10H,9H2,(H,18,20)
InChIKeyMBWUYVHKSRMQKV-UHFFFAOYSA-N
XLogP8.43
TPSA93.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.02
LogP ≤ 58.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide?
The IUPAC name of 2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide (CID 159521762) is 2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide is O=C(Cn1cnc2ccccc21)Nc1ccc(-c2ccccc2Cl)cc1.O=C(Cn1cnc2ccccc21)Nc1ccc(Br)cc1.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide?
The InChIKey is MBWUYVHKSRMQKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O.C15H12BrN3O/c22-18-6-2-1-5-17(18)15-9-11-16(12-10-15)24-21(26)13-25-14-23-19-7-3-4-8-20(19)25;16-11-5-7-12(8-6-11)18-15(20)9-19-10-17-13-3-1-2-4-14(13)19/h1-12,14H,13H2,(H,24,26);1-8,10H,9H2,(H,18,20).
What are the key properties of 2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide?
2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide has a molecular weight of 692.02 g/mol, XLogP of 8.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-(4-bromophenyl)acetamide;2-(benzimidazol-1-yl)-N-[4-(2-chlorophenyl)phenyl]acetamide is sourced from PubChem (CID 159521762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).