2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide

C13H15ClIN3O2 — CID 106240650

IUPAC2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
SMILESNC(=O)COCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C13H15ClIN3O2/c14-4-3-13-17-10-7-9(15)1-2-11(10)18(13)5-6-20-8-12(16)19/h1-2,7H,3-6,8H2,(H2,16,19)
InChIKeyGBRWNFDURPNESB-UHFFFAOYSA-N
MW407.64 g/mol
LogP1.92
Rot. Bonds7

About 2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide

2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide (PubChem CID 106240650) has the molecular formula C13H15ClIN3O2 and a molecular weight of 407.64 g/mol. Its IUPAC name is 2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
PubChem CID106240650
Molecular FormulaC13H15ClIN3O2
Molecular Weight407.64 g/mol
Exact Mass406.99
IUPAC Name2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
SMILESNC(=O)COCCn1c(CCCl)nc2cc(I)ccc21
InChIInChI=1S/C13H15ClIN3O2/c14-4-3-13-17-10-7-9(15)1-2-11(10)18(13)5-6-20-8-12(16)19/h1-2,7H,3-6,8H2,(H2,16,19)
InChIKeyGBRWNFDURPNESB-UHFFFAOYSA-N
XLogP1.92
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethyl carbamate
CID 83204067
1-(2-butoxyethyl)-2-(2-chloroethyl)-5-iodobenzimidazole
CID 66082050
2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240496
2-[2-[2-(2-chloroethyl)-6-methoxybenzimidazol-1-yl]ethoxy]acetamide
CID 106240518
2-(2-chloroethyl)-5-iodo-1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazole
CID 66081859
2-[2-[5-bromo-2-(chloromethyl)benzimidazol-1-yl]ethoxy]acetamide
CID 106240670
ethyl 4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]butanoate
CID 66082455
2-[2-[2-(2-chloroethyl)-4-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240669
2-[2-[2-(2-chloroethyl)-4-methoxybenzimidazol-1-yl]ethoxy]acetamide
CID 106240573
2-(2-chloroethyl)-5-iodo-1-(2-methylsulfanylethyl)benzimidazole
CID 66081873
4-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]-N,N-dimethylbutan-1-amine
CID 66080468
2-(chloromethyl)-5-iodo-1-(3-propoxypropyl)benzimidazole
CID 82943666

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide?
The IUPAC name of 2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide (CID 106240650) is 2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide.
What is the SMILES notation for 2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide?
The canonical SMILES for 2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide is NC(=O)COCCn1c(CCCl)nc2cc(I)ccc21.
What is the InChIKey of 2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide?
The InChIKey is GBRWNFDURPNESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN3O2/c14-4-3-13-17-10-7-9(15)1-2-11(10)18(13)5-6-20-8-12(16)19/h1-2,7H,3-6,8H2,(H2,16,19).
What are the key properties of 2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide?
2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide has a molecular weight of 407.64 g/mol, XLogP of 1.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide is sourced from PubChem (CID 106240650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).