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

C13H15ClIN3O2 — CID 106240496

IUPAC2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
SMILESCC(Cl)c1nc2cc(I)ccc2n1CCOCC(N)=O
InChIInChI=1S/C13H15ClIN3O2/c1-8(14)13-17-10-6-9(15)2-3-11(10)18(13)4-5-20-7-12(16)19/h2-3,6,8H,4-5,7H2,1H3,(H2,16,19)
InChIKeyCSZSHLZIGJZXIX-UHFFFAOYSA-N
MW407.64 g/mol
LogP2.44
Rot. Bonds6

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

2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide (PubChem CID 106240496) has the molecular formula C13H15ClIN3O2 and a molecular weight of 407.64 g/mol. Its IUPAC name is 2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide.

Molecular Properties

Compound Name2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
PubChem CID106240496
Molecular FormulaC13H15ClIN3O2
Molecular Weight407.64 g/mol
Exact Mass406.99
IUPAC Name2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
SMILESCC(Cl)c1nc2cc(I)ccc2n1CCOCC(N)=O
InChIInChI=1S/C13H15ClIN3O2/c1-8(14)13-17-10-6-9(15)2-3-11(10)18(13)4-5-20-7-12(16)19/h2-3,6,8H,4-5,7H2,1H3,(H2,16,19)
InChIKeyCSZSHLZIGJZXIX-UHFFFAOYSA-N
XLogP2.44
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.64
LogP ≤ 52.44
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-(1-chloroethyl)-5-methylbenzimidazol-1-yl]ethoxy]acetamide
CID 106240491
2-[2-[2-(2-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide
CID 106240650
2-[2-(5-amino-2-propan-2-ylbenzimidazol-1-yl)ethoxy]acetamide
CID 106240243
2-(1-chloroethyl)-5-iodo-1-(3-methoxypropyl)benzimidazole
CID 66081035
2-[2-[6-chloro-2-(1-chloroethyl)imidazo[4,5-b]pyridin-3-yl]ethoxy]acetamide
CID 106240505
2-(1-chloroethyl)-5-iodo-1-(5,5,5-trifluoropentyl)benzimidazole
CID 115521094
5-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]pentanamide
CID 106240379
4-[5-chloro-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60862901
4-[2-(1-chloroethyl)-5-methylbenzimidazol-1-yl]butanamide
CID 60863978
4-[5-bromo-2-(1-chloroethyl)benzimidazol-1-yl]butanamide
CID 60863620
4-[2-(1-chloroethyl)-5-fluorobenzimidazol-1-yl]butanamide
CID 60863436
2-(1-chloroethyl)-5-iodo-1-(2,2,2-trifluoroethyl)benzimidazole
CID 66081017

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide?
The IUPAC name of 2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide (CID 106240496) is 2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide.
What is the SMILES notation for 2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide?
The canonical SMILES for 2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide is CC(Cl)c1nc2cc(I)ccc2n1CCOCC(N)=O.
What is the InChIKey of 2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide?
The InChIKey is CSZSHLZIGJZXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClIN3O2/c1-8(14)13-17-10-6-9(15)2-3-11(10)18(13)4-5-20-7-12(16)19/h2-3,6,8H,4-5,7H2,1H3,(H2,16,19).
What are the key properties of 2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide?
2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide has a molecular weight of 407.64 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-chloroethyl)-5-iodobenzimidazol-1-yl]ethoxy]acetamide is sourced from PubChem (CID 106240496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).