5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one

C16H20ClN3O — CID 64667815

IUPAC5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one
SMILESCc1ccc2c(c1)nc(CCCl)n2C1CCC(=O)N(C)C1
InChIInChI=1S/C16H20ClN3O/c1-11-3-5-14-13(9-11)18-15(7-8-17)20(14)12-4-6-16(21)19(2)10-12/h3,5,9,12H,4,6-8,10H2,1-2H3
InChIKeyDAQYEHZBHMGBOB-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.92
Rot. Bonds3

About 5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one

5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one (PubChem CID 64667815) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one
PubChem CID64667815
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one
SMILESCc1ccc2c(c1)nc(CCCl)n2C1CCC(=O)N(C)C1
InChIInChI=1S/C16H20ClN3O/c1-11-3-5-14-13(9-11)18-15(7-8-17)20(14)12-4-6-16(21)19(2)10-12/h3,5,9,12H,4,6-8,10H2,1-2H3
InChIKeyDAQYEHZBHMGBOB-UHFFFAOYSA-N
XLogP2.92
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
CID 64667410
5-[2-(2-chloroethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]-1-methylpiperidin-2-one
CID 79279303
5-[2-(chloromethyl)-5-iodobenzimidazol-1-yl]-1-methylpiperidin-2-one
CID 66080087
2-(2-chloroethyl)-1-cyclohexyl-5-methylbenzimidazole
CID 43666518
2-(2-chloroethyl)-1-cycloheptyl-5-methylbenzimidazole
CID 43667427
2-(3-chloropropyl)-1-cyclopropyl-5-methylbenzimidazole
CID 60783894
5-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]-1-methylpiperidin-2-one
CID 115471621
2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 54949887
2-(chloromethyl)-1-cyclobutyl-5-methylbenzimidazole
CID 62413831
3-(1-cyclopropyl-5-methylbenzimidazol-2-yl)propanoic acid
CID 60784983
2-(2-chloroethyl)-1-(cyclopropylmethyl)-5-methylbenzimidazole
CID 43666106
2-(chloromethyl)-5-methyl-1-(thiolan-3-yl)benzimidazole
CID 103063828

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one?
The IUPAC name of 5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one (CID 64667815) is 5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one is Cc1ccc2c(c1)nc(CCCl)n2C1CCC(=O)N(C)C1.
What is the InChIKey of 5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one?
The InChIKey is DAQYEHZBHMGBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-11-3-5-14-13(9-11)18-15(7-8-17)20(14)12-4-6-16(21)19(2)10-12/h3,5,9,12H,4,6-8,10H2,1-2H3.
What are the key properties of 5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one?
5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one has a molecular weight of 305.81 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloroethyl)-5-methylbenzimidazol-1-yl]-1-methylpiperidin-2-one is sourced from PubChem (CID 64667815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).