4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one

C14H17ClN2O2 — CID 82334571

IUPAC4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one
SMILESCOc1ccc2c(c1)nc(C(C)Cl)n2CCC(C)=O
InChIInChI=1S/C14H17ClN2O2/c1-9(18)6-7-17-13-5-4-11(19-3)8-12(13)16-14(17)10(2)15/h4-5,8,10H,6-7H2,1-3H3
InChIKeyDHNAYYKIJASWKF-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.32
Rot. Bonds5

About 4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one

4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one (PubChem CID 82334571) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one
PubChem CID82334571
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one
SMILESCOc1ccc2c(c1)nc(C(C)Cl)n2CCC(C)=O
InChIInChI=1S/C14H17ClN2O2/c1-9(18)6-7-17-13-5-4-11(19-3)8-12(13)16-14(17)10(2)15/h4-5,8,10H,6-7H2,1-3H3
InChIKeyDHNAYYKIJASWKF-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.32
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-(1-chloroethyl)-1-(2,2-dimethylbutyl)-5-methoxybenzimidazole
CID 103462960
4-[2-(1-aminoethyl)-5-methylbenzimidazol-1-yl]butan-2-one
CID 82333004
4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
CID 60863978
4-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60862901
5-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240379
4-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]butanamide
CID 60863436
4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863620
2-[5-ethoxy-1-(3-oxobutyl)benzimidazol-2-yl]acetic acid
CID 82334641
N-[2-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667677
4-[5-ethoxy-2-(sulfanylmethyl)benzimidazol-1-yl]butan-2-one
CID 82334968
4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid
CID 83418426
2-[2-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240491

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one?
The IUPAC name of 4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one (CID 82334571) is 4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one.
What is the SMILES notation for 4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one?
The canonical SMILES for 4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one is COc1ccc2c(c1)nc(C(C)Cl)n2CCC(C)=O.
What is the InChIKey of 4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one?
The InChIKey is DHNAYYKIJASWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-9(18)6-7-17-13-5-4-11(19-3)8-12(13)16-14(17)10(2)15/h4-5,8,10H,6-7H2,1-3H3.
What are the key properties of 4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one?
4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one has a molecular weight of 280.76 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-chloroethyl)-5-methoxybenzimidazol-1-yl]butan-2-one is sourced from PubChem (CID 82334571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).