2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide

C16H22ClN3O — CID 103112311

IUPAC2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)n1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C16H22ClN3O/c1-5-19(4)16(21)12(3)20-14(9-10-17)18-13-8-6-7-11(2)15(13)20/h6-8,12H,5,9-10H2,1-4H3
InChIKeyMQMFKWUUUBTANB-UHFFFAOYSA-N
MW307.83 g/mol
LogP3.17
Rot. Bonds5

About 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide

2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide (PubChem CID 103112311) has the molecular formula C16H22ClN3O and a molecular weight of 307.83 g/mol. Its IUPAC name is 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide.

Molecular Properties

Compound Name2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
PubChem CID103112311
Molecular FormulaC16H22ClN3O
Molecular Weight307.83 g/mol
Exact Mass307.15
IUPAC Name2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide
SMILESCCN(C)C(=O)C(C)n1c(CCCl)nc2cccc(C)c21
InChIInChI=1S/C16H22ClN3O/c1-5-19(4)16(21)12(3)20-14(9-10-17)18-13-8-6-7-11(2)15(13)20/h6-8,12H,5,9-10H2,1-4H3
InChIKeyMQMFKWUUUBTANB-UHFFFAOYSA-N
XLogP3.17
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.83
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-chloroethyl)benzimidazol-1-yl]-N-ethyl-N-methylpropanamide
CID 103112366
2-[2-(2-chloroethyl)imidazo[4,5-b]pyridin-3-yl]-N-ethyl-N-methylpropanamide
CID 103112358
methyl 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]propanoate
CID 115553192
2-(2-chloroethyl)-1-hexan-2-yl-7-methylbenzimidazole
CID 115553382
2-(2-chloroethyl)-7-methyl-1-(4-methylhexan-2-yl)benzimidazole
CID 115553640
2-(2-chloroethyl)-1-(1-methoxypropan-2-yl)-7-methylbenzimidazole
CID 115552669
2-[7-chloro-2-(2-chloroethyl)benzimidazol-1-yl]propanamide
CID 43667658
2-(2-chloroethyl)-7-methyl-1-propylbenzimidazole
CID 115552731
2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-methylacetamide
CID 115552973
2-(chloromethyl)-7-methyl-1-propan-2-ylbenzimidazole
CID 115552648
3-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 115552736
1-benzyl-2-(2-chloroethyl)-7-methylbenzimidazole
CID 115552681

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide?
The IUPAC name of 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide (CID 103112311) is 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide.
What is the SMILES notation for 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide?
The canonical SMILES for 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide is CCN(C)C(=O)C(C)n1c(CCCl)nc2cccc(C)c21.
What is the InChIKey of 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide?
The InChIKey is MQMFKWUUUBTANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O/c1-5-19(4)16(21)12(3)20-14(9-10-17)18-13-8-6-7-11(2)15(13)20/h6-8,12H,5,9-10H2,1-4H3.
What are the key properties of 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide?
2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide has a molecular weight of 307.83 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloroethyl)-7-methylbenzimidazol-1-yl]-N-ethyl-N-methylpropanamide is sourced from PubChem (CID 103112311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).