3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one

C15H18ClN3O2 — CID 106259111

IUPAC3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCOc1ccc2nc(CCCl)n(C3CCN(C)C3=O)c2c1
InChIInChI=1S/C15H18ClN3O2/c1-18-8-6-12(15(18)20)19-13-9-10(21-2)3-4-11(13)17-14(19)5-7-16/h3-4,9,12H,5-8H2,1-2H3
InChIKeyLKGDNGDROPORNU-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.23
Rot. Bonds4

About 3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one

3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one (PubChem CID 106259111) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one
PubChem CID106259111
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one
SMILESCOc1ccc2nc(CCCl)n(C3CCN(C)C3=O)c2c1
InChIInChI=1S/C15H18ClN3O2/c1-18-8-6-12(15(18)20)19-13-9-10(21-2)3-4-11(13)17-14(19)5-7-16/h3-4,9,12H,5-8H2,1-2H3
InChIKeyLKGDNGDROPORNU-UHFFFAOYSA-N
XLogP2.23
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.23
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-(2-chloroethyl)-3-(1-methyl-2-oxopyrrolidin-3-yl)benzimidazole-5-carbonitrile
CID 106259224
3-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-1-methylpyrrolidin-2-one
CID 106259194
3-[2-(chloromethyl)-5-methoxyimidazo[4,5-b]pyridin-3-yl]-1-methylpyrrolidin-2-one
CID 106259151
1-methyl-3-(2-propylbenzimidazol-1-yl)pyrrolidin-2-one
CID 116626986
3-(5-methoxy-2-sulfanylidene-3H-benzimidazol-1-yl)-1-methylpyrrolidin-2-one
CID 106258747
2-(chloromethyl)-6-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020613
2-(2-chloroethyl)-5-methoxy-3-(1-methylpiperidin-4-yl)imidazo[4,5-b]pyridine
CID 115322724
2-[2-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]ethoxy]acetamide
CID 106240518
2-(chloromethyl)-1-(1,3-dimethylpiperidin-4-yl)-5-methoxybenzimidazole
CID 114505115
2-(chloromethyl)-5-methoxy-1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole
CID 106020520
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2-oxazole
CID 81177780
3-[[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]methyl]-1,2,4-oxadiazole
CID 106407036

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one (CID 106259111) is 3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one is COc1ccc2nc(CCCl)n(C3CCN(C)C3=O)c2c1.
What is the InChIKey of 3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
The InChIKey is LKGDNGDROPORNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-18-8-6-12(15(18)20)19-13-9-10(21-2)3-4-11(13)17-14(19)5-7-16/h3-4,9,12H,5-8H2,1-2H3.
What are the key properties of 3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one?
3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one has a molecular weight of 307.78 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 106259111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).