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

C17H17ClN2O2 — CID 2237155

IUPAC1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCCOc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H17ClN2O2/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
InChIKeyZNFRWBNKYAZKJN-UHFFFAOYSA-N
MW316.79 g/mol
LogP3.46
Rot. Bonds5

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

1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one (PubChem CID 2237155) has the molecular formula C17H17ClN2O2 and a molecular weight of 316.79 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one
PubChem CID2237155
Molecular FormulaC17H17ClN2O2
Molecular Weight316.79 g/mol
Exact Mass316.10
IUPAC Name1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(CCCOc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C17H17ClN2O2/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
InChIKeyZNFRWBNKYAZKJN-UHFFFAOYSA-N
XLogP3.46
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 53.46
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-methyl-3-(3-phenoxypropyl)benzimidazol-2-one
CID 115576428
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 18136969
1-[3-(4-chlorophenoxy)propyl]-4-methylquinolin-2-one
CID 39768018
1-[3-(4-chlorophenoxy)propyl]-3-[(4-chlorophenyl)methyl]benzimidazol-2-imine
CID 17272675
1-[3-(4-chlorophenoxy)propyl]-3-(2-methylpropyl)benzimidazol-2-imine
CID 17272669
1-decyl-3-methylbenzimidazol-2-one
CID 116621203
1-methyl-3-nonylbenzimidazol-2-one
CID 116621127
N-[2-(3-methyl-2-oxobenzimidazol-1-yl)ethyl]-4-phenoxybutanamide
CID 110396282
1-[2-(4-bromophenoxy)ethyl]-3-[3-(4-chlorophenoxy)propyl]benzimidazol-2-imine
CID 17272705
2-(4-tert-butylphenyl)-1-[3-(4-chlorophenoxy)propyl]benzimidazole
CID 84571493
2-(3-methyl-2-oxobenzimidazol-1-yl)-N-(3-phenoxypropyl)acetamide
CID 18142814
1-[2-(4-chlorophenoxy)ethyl]-3-propylbenzimidazol-2-imine
CID 3778765

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one (CID 2237155) is 1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(CCCOc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one?
The InChIKey is ZNFRWBNKYAZKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O2/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-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one?
1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one has a molecular weight of 316.79 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propyl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 2237155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).