2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole

C16H22ClN3O — CID 114505115

IUPAC2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole
SMILESCOc1ccc2c(c1)nc(CCl)n2C1CCN(C)CC1C
InChIInChI=1S/C16H22ClN3O/c1-11-10-19(2)7-6-14(11)20-15-5-4-12(21-3)8-13(15)18-16(20)9-17/h4-5,8,11,14H,6-7,9-10H2,1-3H3
InChIKeyRFFPDSMYORMXDE-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.30
Rot. Bonds3

About 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole

2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole (PubChem CID 114505115) has the molecular formula C16H22ClN3O and a molecular weight of 307.82 g/mol. Its IUPAC name is 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole
PubChem CID114505115
Molecular FormulaC16H22ClN3O
Molecular Weight307.82 g/mol
Exact Mass307.15
IUPAC Name2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole
SMILESCOc1ccc2c(c1)nc(CCl)n2C1CCN(C)CC1C
InChIInChI=1S/C16H22ClN3O/c1-11-10-19(2)7-6-14(11)20-15-5-4-12(21-3)8-13(15)18-16(20)9-17/h4-5,8,11,14H,6-7,9-10H2,1-3H3
InChIKeyRFFPDSMYORMXDE-UHFFFAOYSA-N
XLogP3.30
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methylbenzimidazole
CID 114505105
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-iodobenzimidazole
CID 114505099
4-chloro-2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)benzimidazole
CID 114505094
2-(chloromethyl)-3-(1,3-dimethylpiperidin-4-yl)quinazolin-4-one
CID 114505858
2-(chloromethyl)-5-methyl-1-(1-methylpyrrolidin-3-yl)benzimidazole
CID 54949887
5-chloro-2-(chloromethyl)-1-(2-methylcyclopentyl)benzimidazole
CID 55172239
2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020520
2-(chloromethyl)-1-(2,4-dimethylcyclohexyl)-5-fluorobenzimidazole
CID 63997551
2-(chloromethyl)-5-methoxy-1-prop-2-enylbenzimidazole
CID 82334561
2-(chloromethyl)-6-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020613
3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 106259111
2-(1-chloroethyl)-1-(1,3-dimethylpiperidin-4-yl)-6-fluorobenzimidazole
CID 114505156

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole (CID 114505115) is 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole is COc1ccc2c(c1)nc(CCl)n2C1CCN(C)CC1C.
What is the InChIKey of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole?
The InChIKey is RFFPDSMYORMXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-11-10-19(2)7-6-14(11)20-15-5-4-12(21-3)8-13(15)18-16(20)9-17/h4-5,8,11,14H,6-7,9-10H2,1-3H3.
What are the key properties of 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole?
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole has a molecular weight of 307.82 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole is sourced from PubChem (CID 114505115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).