2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol

C20H27ClN4O3 — CID 161003256

IUPAC2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol
SMILESC.C.COc1ccc2nc(CCl)[nH]c2c1.COc1ccc2nc(CO)[nH]c2c1
InChIInChI=1S/C9H9ClN2O.C9H10N2O2.2CH4/c1-13-6-2-3-7-8(4-6)12-9(5-10)11-7;1-13-6-2-3-7-8(4-6)11-9(5-12)10-7;;/h2-4H,5H2,1H3,(H,11,12);2-4,12H,5H2,1H3,(H,10,11);2*1H4
InChIKeyTWDZQOMRRKLYPU-UHFFFAOYSA-N
MW406.91 g/mol
LogP4.65
Rot. Bonds4

About 2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol

2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol (PubChem CID 161003256) has the molecular formula C20H27ClN4O3 and a molecular weight of 406.91 g/mol. Its IUPAC name is 2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol.

Molecular Properties

Compound Name2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol
PubChem CID161003256
Molecular FormulaC20H27ClN4O3
Molecular Weight406.91 g/mol
Exact Mass406.18
IUPAC Name2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol
SMILESC.C.COc1ccc2nc(CCl)[nH]c2c1.COc1ccc2nc(CO)[nH]c2c1
InChIInChI=1S/C9H9ClN2O.C9H10N2O2.2CH4/c1-13-6-2-3-7-8(4-6)12-9(5-10)11-7;1-13-6-2-3-7-8(4-6)11-9(5-12)10-7;;/h2-4H,5H2,1H3,(H,11,12);2-4,12H,5H2,1H3,(H,10,11);2*1H4
InChIKeyTWDZQOMRRKLYPU-UHFFFAOYSA-N
XLogP4.65
TPSA96.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.91
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-methoxy-1H-benzimidazol-2-yl)-N-methylethanamine;hydrochloride
CID 72942363
2-hexyl-6-methoxy-1H-benzimidazole
CID 114753150
6-methoxy-2-[(3-methoxyphenyl)methyl]-1H-benzimidazole
CID 65017876
4-(6-methoxy-1H-benzimidazol-2-yl)butan-2-amine
CID 65018041
4-[(6-methoxy-1H-benzimidazol-2-yl)methoxy]aniline
CID 65017728
N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-2-methylpropan-2-amine
CID 65017857
[6-[2-(hydroxymethyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]methanol
CID 816966
2-(chloromethyl)-5,6-dimethoxy-1H-benzimidazole;hydrochloride
CID 75481538
2-(chloromethyl)-6-ethyl-1H-benzimidazole
CID 14096341
6-methoxy-2-(thiophen-3-ylmethyl)-1H-benzimidazole
CID 65017413
2-[(4-methoxyphenyl)methyl]-6-methyl-1H-benzimidazole
CID 924813
6-methoxy-2-[(3-methylphenoxy)methyl]-1H-benzimidazole
CID 27408365

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol?
The IUPAC name of 2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol (CID 161003256) is 2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol.
What is the SMILES notation for 2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol?
The canonical SMILES for 2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol is C.C.COc1ccc2nc(CCl)[nH]c2c1.COc1ccc2nc(CO)[nH]c2c1.
What is the InChIKey of 2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol?
The InChIKey is TWDZQOMRRKLYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O.C9H10N2O2.2CH4/c1-13-6-2-3-7-8(4-6)12-9(5-10)11-7;1-13-6-2-3-7-8(4-6)11-9(5-12)10-7;;/h2-4H,5H2,1H3,(H,11,12);2-4,12H,5H2,1H3,(H,10,11);2*1H4.
What are the key properties of 2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol?
2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol has a molecular weight of 406.91 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-6-methoxy-1H-benzimidazole;methane;(6-methoxy-1H-benzimidazol-2-yl)methanol is sourced from PubChem (CID 161003256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).