benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone

C18H17BrN2O2 — CID 4955702

IUPACbenzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)n2cnc3ccccc32)cc1Br
InChIInChI=1S/C18H17BrN2O2/c1-2-3-10-23-17-9-8-13(11-14(17)19)18(22)21-12-20-15-6-4-5-7-16(15)21/h4-9,11-12H,2-3,10H2,1H3
InChIKeyOMIMEDBOKVMXKF-UHFFFAOYSA-N
MW373.25 g/mol
LogP4.67
Rot. Bonds5

About benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone

benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone (PubChem CID 4955702) has the molecular formula C18H17BrN2O2 and a molecular weight of 373.25 g/mol. Its IUPAC name is benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone.

Molecular Properties

Compound Namebenzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone
PubChem CID4955702
Molecular FormulaC18H17BrN2O2
Molecular Weight373.25 g/mol
Exact Mass372.05
IUPAC Namebenzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone
SMILESCCCCOc1ccc(C(=O)n2cnc3ccccc32)cc1Br
InChIInChI=1S/C18H17BrN2O2/c1-2-3-10-23-17-9-8-13(11-14(17)19)18(22)21-12-20-15-6-4-5-7-16(15)21/h4-9,11-12H,2-3,10H2,1H3
InChIKeyOMIMEDBOKVMXKF-UHFFFAOYSA-N
XLogP4.67
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-amino-4-methoxyphenyl)-(benzimidazol-1-yl)methanone
CID 110468877
benzimidazol-1-yl-(3,4-dimethylphenyl)methanone
CID 741948
(3-bromo-4-butoxyphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 4955762
benzimidazol-1-yl-[4-(16-methylheptadecoxy)phenyl]methanone
CID 70380679
benzimidazol-1-yl-(4-methylphenyl)methanone
CID 710618
N-(benzimidazol-1-yl)-4-butoxy-3-methoxybenzamide
CID 34328240
2-(benzimidazol-1-yl)-1-(3-bromo-4-methoxyphenyl)ethanone
CID 43612589
N-[4-(benzimidazole-1-carbonyl)phenyl]hexane-1-sulfonamide
CID 154114456
(4-benzoylphenyl) 3-bromo-4-butoxybenzoate
CID 43910944
(2-acetylphenyl) 3-bromo-4-butoxybenzoate
CID 23012217
3-bromo-4-butoxy-N'-(2-chlorobenzoyl)benzohydrazide
CID 4955884
(4-benzylpiperazin-1-yl)-(3-bromo-4-hexoxyphenyl)methanone
CID 17174712

Frequently Asked Questions

What is the IUPAC name of benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone?
The IUPAC name of benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone (CID 4955702) is benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone.
What is the SMILES notation for benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone?
The canonical SMILES for benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone is CCCCOc1ccc(C(=O)n2cnc3ccccc32)cc1Br.
What is the InChIKey of benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone?
The InChIKey is OMIMEDBOKVMXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2/c1-2-3-10-23-17-9-8-13(11-14(17)19)18(22)21-12-20-15-6-4-5-7-16(15)21/h4-9,11-12H,2-3,10H2,1H3.
What are the key properties of benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone?
benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone has a molecular weight of 373.25 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzimidazol-1-yl-(3-bromo-4-butoxyphenyl)methanone is sourced from PubChem (CID 4955702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).