1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one

C17H17BrN2O2 — CID 2219371

IUPAC1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCCOc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C17H17BrN2O2/c1-19-15-5-2-3-6-16(15)20(17(19)21)11-4-12-22-14-9-7-13(18)8-10-14/h2-3,5-10H,4,11-12H2,1H3
InChIKeyVMTZIRKFICMYGG-UHFFFAOYSA-N
MW361.24 g/mol
LogP3.57
Rot. Bonds5

About 1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one

1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one (PubChem CID 2219371) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is 1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one
PubChem CID2219371
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCCOc2ccc(Br)cc2)c2ccccc21
InChIInChI=1S/C17H17BrN2O2/c1-19-15-5-2-3-6-16(15)20(17(19)21)11-4-12-22-14-9-7-13(18)8-10-14/h2-3,5-10H,4,11-12H2,1H3
InChIKeyVMTZIRKFICMYGG-UHFFFAOYSA-N
XLogP3.57
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-(3-(4-fluorophenoxy)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 44204999
1-[2-(2-methoxyphenoxy)ethyl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
CID 2236694
1-(3-phenoxypropyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 649414
1-(2-phenoxyethyl)-1,3-dihydro-2H-benzimidazol-2-one
CID 3152395
N-(4-ethoxyphenyl)-4-(2-oxo-2,3-dihydro-1H-benzimidazol-1-yl)-3,6-dihydropyridine-1(2H)-carboxamide
CID 3236617
ethyl 2-(3-(2-(4-bromophenoxy)ethyl)-2-imino-2,3-dihydro-1H-benzo[d]imidazol-1-yl)acetate hydrochloride
CID 16682381
1-Ethyl-3-(2-methoxyphenyl)benzimidazol-2-one
CID 126962311
1-methyl-3-[2-(4-methylphenoxy)ethyl]-1,3-dihydro-2H-benzimidazol-2-one
CID 761917
2-(4-bromophenoxy)-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 1308633
1-[2-(4-Bromophenoxy)ethyl]-3-ethylbenzimidazol-2-imine
CID 1311475
1-[3-(4-chlorophenoxy)propyl]-3-methyl-1,3-dihydro-2H-benzimidazol-2-one
CID 2237155
2-{3-[3-(4-bromophenoxy)propyl]-2-imino-2,3-dihydro-1H-benzimidazol-1-yl}acetamide hydrochloride
CID 2979753

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one (CID 2219371) is 1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CCCOc2ccc(Br)cc2)c2ccccc21.
What is the InChIKey of 1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one?
The InChIKey is VMTZIRKFICMYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-19-15-5-2-3-6-16(15)20(17(19)21)11-4-12-22-14-9-7-13(18)8-10-14/h2-3,5-10H,4,11-12H2,1H3.
What are the key properties of 1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one?
1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one has a molecular weight of 361.24 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenoxy)propyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 2219371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).