2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole

C17H24ClN3 — CID 107164708

IUPAC2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2CC1(C)CCN(C)CC1
InChIInChI=1S/C17H24ClN3/c1-13-4-5-15-14(10-13)19-16(11-18)21(15)12-17(2)6-8-20(3)9-7-17/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyNNQGSSVZHBDMQJ-UHFFFAOYSA-N
MW305.85 g/mol
LogP3.82
Rot. Bonds3

About 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole

2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole (PubChem CID 107164708) has the molecular formula C17H24ClN3 and a molecular weight of 305.85 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole
PubChem CID107164708
Molecular FormulaC17H24ClN3
Molecular Weight305.85 g/mol
Exact Mass305.17
IUPAC Name2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole
SMILESCc1ccc2c(c1)nc(CCl)n2CC1(C)CCN(C)CC1
InChIInChI=1S/C17H24ClN3/c1-13-4-5-15-14(10-13)19-16(11-18)21(15)12-17(2)6-8-20(3)9-7-17/h4-5,10H,6-9,11-12H2,1-3H3
InChIKeyNNQGSSVZHBDMQJ-UHFFFAOYSA-N
XLogP3.82
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.85
LogP ≤ 53.82
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

2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-iodobenzimidazole
CID 107164719
2-(chloromethyl)-5-methyl-1-propylbenzimidazole
CID 43660232
2-(chloromethyl)-5-methyl-1-(2-pyrrolidin-1-ylethyl)benzimidazole
CID 62640925
7-chloro-2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]benzimidazole
CID 107164720
2-(chloromethyl)-1-(2,2-dimethylpropyl)-5-methylbenzimidazole
CID 61167651
5-chloro-1-[(1,4-dimethylpiperidin-4-yl)methyl]benzimidazol-2-amine
CID 107164637
2-(chloromethyl)-5-methyl-1-(2-methylsulfanylethyl)benzimidazole
CID 63960619
2-(chloromethyl)-5-methyl-1-pentylbenzimidazole
CID 43660022
2-(chloromethyl)-1-(2-methoxyethyl)-5-methylbenzimidazole
CID 43660301
2-(chloromethyl)-6-methyl-3-[(1-methylcyclopentyl)methyl]imidazo[4,5-b]pyridine
CID 79306658
4-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333305
2-[2-(chloromethyl)-5-methylbenzimidazol-1-yl]-N,N-diethylethanamine
CID 43660321

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole?
The IUPAC name of 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole (CID 107164708) is 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole.
What is the SMILES notation for 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole?
The canonical SMILES for 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole is Cc1ccc2c(c1)nc(CCl)n2CC1(C)CCN(C)CC1.
What is the InChIKey of 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole?
The InChIKey is NNQGSSVZHBDMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3/c1-13-4-5-15-14(10-13)19-16(11-18)21(15)12-17(2)6-8-20(3)9-7-17/h4-5,10H,6-9,11-12H2,1-3H3.
What are the key properties of 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole?
2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole has a molecular weight of 305.85 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(1,4-dimethylpiperidin-4-yl)methyl]-5-methylbenzimidazole is sourced from PubChem (CID 107164708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).