methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate

C14H17ClN2O2 — CID 115553094

IUPACmethyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C(C)Cl)nc2cccc(C)c21
InChIInChI=1S/C14H17ClN2O2/c1-9-5-4-6-11-13(9)17(8-7-12(18)19-3)14(16-11)10(2)15/h4-6,10H,7-8H2,1-3H3
InChIKeyHDHDSIRCCYPPRH-UHFFFAOYSA-N
MW280.76 g/mol
LogP3.21
Rot. Bonds4

About methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate

methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate (PubChem CID 115553094) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
PubChem CID115553094
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Namemethyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
SMILESCOC(=O)CCn1c(C(C)Cl)nc2cccc(C)c21
InChIInChI=1S/C14H17ClN2O2/c1-9-5-4-6-11-13(9)17(8-7-12(18)19-3)14(16-11)10(2)15/h4-6,10H,7-8H2,1-3H3
InChIKeyHDHDSIRCCYPPRH-UHFFFAOYSA-N
XLogP3.21
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]acetate
CID 115553050
methyl 3-[2-(1-chloroethyl)-5-methylimidazo[4,5-b]pyridin-3-yl]propanoate
CID 81136308
2-(1-chloroethyl)-7-methyl-1-(4-methylpentyl)benzimidazole
CID 115553453
2-(1-chloroethyl)-7-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole
CID 106431900
2-(1-chloroethyl)-7-methyl-1-(2-pyridin-2-ylethyl)benzimidazole
CID 115552686
ethyl 3-[2-(1-chloroethyl)-6,7-difluorobenzimidazol-1-yl]propanoate
CID 62535237
5-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]pyrrolidin-2-one
CID 115553573
2-[[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]methyl]-1,3-thiazole
CID 115553218
4-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863795
5-[7-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240470
2-(1-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
CID 113334002
methyl 3-(2-amino-7-chlorobenzimidazol-1-yl)propanoate
CID 61294077

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate?
The IUPAC name of methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate (CID 115553094) is methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate is COC(=O)CCn1c(C(C)Cl)nc2cccc(C)c21.
What is the InChIKey of methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate?
The InChIKey is HDHDSIRCCYPPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-9-5-4-6-11-13(9)17(8-7-12(18)19-3)14(16-11)10(2)15/h4-6,10H,7-8H2,1-3H3.
What are the key properties of methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate?
methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate has a molecular weight of 280.76 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(1-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate is sourced from PubChem (CID 115553094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).