ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate

C15H18ClIN2O2 — CID 66082455

IUPACethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C15H18ClIN2O2/c1-2-21-15(20)4-3-9-19-13-6-5-11(17)10-12(13)18-14(19)7-8-16/h5-6,10H,2-4,7-9H2,1H3
InChIKeySUVITTDAJDRAIX-UHFFFAOYSA-N
MW420.68 g/mol
LogP3.77
Rot. Bonds7

About ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate

ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate (PubChem CID 66082455) has the molecular formula C15H18ClIN2O2 and a molecular weight of 420.68 g/mol. Its IUPAC name is ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
PubChem CID66082455
Molecular FormulaC15H18ClIN2O2
Molecular Weight420.68 g/mol
Exact Mass420.01
IUPAC Nameethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
SMILESCCOC(=O)CCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C15H18ClIN2O2/c1-2-21-15(20)4-3-9-19-13-6-5-11(17)10-12(13)18-14(19)7-8-16/h5-6,10H,2-4,7-9H2,1H3
InChIKeySUVITTDAJDRAIX-UHFFFAOYSA-N
XLogP3.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.68
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate 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

2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate
CID 83204067
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468
ethyl 3-(2-amino-5-iodobenzimidazol-1-yl)propanoate
CID 66080213
2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240650
ethyl 4-[2-(chloromethyl)benzimidazol-1-yl]butanoate;hydrochloride
CID 162330589
1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66082050
ethyl 4-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]butanoate
CID 64577778
ethyl 2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]acetate
CID 60810829
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
ethyl 4-(1-propylbenzimidazol-2-yl)butanoate
CID 79754222
ethyl 4-[2-(fluoromethyl)benzimidazol-1-yl]butanoate
CID 155778339
2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N-(2-methoxyethyl)-N-methylethanamine
CID 66080868

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate?
The IUPAC name of ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate (CID 66082455) is ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate?
The canonical SMILES for ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate is CCOC(=O)CCCn1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate?
The InChIKey is SUVITTDAJDRAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClIN2O2/c1-2-21-15(20)4-3-9-19-13-6-5-11(17)10-12(13)18-14(19)7-8-16/h5-6,10H,2-4,7-9H2,1H3.
What are the key properties of ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate?
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate has a molecular weight of 420.68 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate is sourced from PubChem (CID 66082455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).