N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide

C13H13ClN4O — CID 104715458

IUPACN-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C13H13ClN4O/c1-9(19)16-4-5-18-12-6-10(8-15)2-3-11(12)17-13(18)7-14/h2-3,6H,4-5,7H2,1H3,(H,16,19)
InChIKeyTWPDKAVIAPHLDY-UHFFFAOYSA-N
MW276.73 g/mol
LogP1.78
Rot. Bonds4

About N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide

N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide (PubChem CID 104715458) has the molecular formula C13H13ClN4O and a molecular weight of 276.73 g/mol. Its IUPAC name is N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide
PubChem CID104715458
Molecular FormulaC13H13ClN4O
Molecular Weight276.73 g/mol
Exact Mass276.08
IUPAC NameN-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide
SMILESCC(=O)NCCn1c(CCl)nc2ccc(C#N)cc21
InChIInChI=1S/C13H13ClN4O/c1-9(19)16-4-5-18-12-6-10(8-15)2-3-11(12)17-13(18)7-14/h2-3,6H,4-5,7H2,1H3,(H,16,19)
InChIKeyTWPDKAVIAPHLDY-UHFFFAOYSA-N
XLogP1.78
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.73
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(chloromethyl)-6-fluorobenzimidazol-1-yl]ethyl]acetamide
CID 62376522
N-[(6-cyano-1-ethylbenzimidazol-2-yl)methyl]acetamide
CID 139469862
2-(2-chloroethyl)-3-pentylbenzimidazole-5-carbonitrile
CID 104715235
5-[2-(2-chloroethyl)-6-cyanobenzimidazol-1-yl]pentanamide
CID 106240486
3-[2-[6-chloro-2-(chloromethyl)benzimidazol-1-yl]ethyl]-1,1-dimethylurea
CID 83115200
2-(chloromethyl)-3-[(4-fluorophenyl)methyl]benzimidazole-5-carbonitrile
CID 104715292
2-(chloromethyl)-3-[(1-methylpyrrolidin-3-yl)methyl]benzimidazole-5-carbonitrile
CID 104715486
2-(chloromethyl)-3-[2-(1,3-thiazol-4-yl)ethyl]benzimidazole-5-carbonitrile
CID 104715767
2-(2-chloroethyl)-3-ethylbenzimidazole-5-carbonitrile
CID 104715267
2-(chloromethyl)-3-(cyclobutylmethyl)benzimidazole-5-carbonitrile
CID 113444574
N-[2-[5-bromo-2-(2-chloroethyl)benzimidazol-1-yl]ethyl]acetamide
CID 43667678
2-(chloromethyl)-3-[2-(oxan-2-yl)ethyl]benzimidazole-5-carbonitrile
CID 106004953

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide?
The IUPAC name of N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide (CID 104715458) is N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide is CC(=O)NCCn1c(CCl)nc2ccc(C#N)cc21.
What is the InChIKey of N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide?
The InChIKey is TWPDKAVIAPHLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O/c1-9(19)16-4-5-18-12-6-10(8-15)2-3-11(12)17-13(18)7-14/h2-3,6H,4-5,7H2,1H3,(H,16,19).
What are the key properties of N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide?
N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide has a molecular weight of 276.73 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(chloromethyl)-6-cyanobenzimidazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 104715458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).