2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

C12H13Cl2N3O — CID 146094480

IUPAC2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide
SMILESCC(c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)CCl
InChIInChI=1S/C12H13Cl2N3O/c1-7(17(2)11(18)6-13)12-15-9-4-3-8(14)5-10(9)16-12/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyPMMXWNBFAGHOMD-UHFFFAOYSA-N
MW286.16 g/mol
LogP2.97
Rot. Bonds3

About 2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide (PubChem CID 146094480) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide
PubChem CID146094480
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide
SMILESCC(c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)CCl
InChIInChI=1S/C12H13Cl2N3O/c1-7(17(2)11(18)6-13)12-15-9-4-3-8(14)5-10(9)16-12/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyPMMXWNBFAGHOMD-UHFFFAOYSA-N
XLogP2.97
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N,1-dimethylimidazole-4-carboxamide
CID 164640662
N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methyl-1H-indazole-4-carboxamide
CID 146145810
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 122154209
2-(1-bromoethyl)-6-chloro-1H-benzimidazole
CID 82020457
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 75375789
3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
CID 97223423
(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
CID 66734805
1-(6-chloro-1H-benzimidazol-2-yl)-N-methyl-N-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)methyl]ethanamine
CID 146138831
N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide
CID 126798049
1-(6-chloro-1H-benzimidazol-2-yl)-2-methylpropan-1-one
CID 158634585
2-(6-chloro-1H-benzimidazol-2-yl)butan-1-amine
CID 65221447
(3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid
CID 118153860

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide?
The IUPAC name of 2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide (CID 146094480) is 2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide is CC(c1nc2ccc(Cl)cc2[nH]1)N(C)C(=O)CCl.
What is the InChIKey of 2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide?
The InChIKey is PMMXWNBFAGHOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-7(17(2)11(18)6-13)12-15-9-4-3-8(14)5-10(9)16-12/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide?
2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide has a molecular weight of 286.16 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide is sourced from PubChem (CID 146094480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).