[2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol

C18H23ClN4O2 — CID 155322524

IUPAC[2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCn1ccnc1Cn1c(CCl)nc2ccc(C(O)OC(C)(C)C)cc21
InChIInChI=1S/C18H23ClN4O2/c1-18(2,3)25-17(24)12-5-6-13-14(9-12)23(15(10-19)21-13)11-16-20-7-8-22(16)4/h5-9,17,24H,10-11H2,1-4H3
InChIKeyQOCCODFWWXCHBW-UHFFFAOYSA-N
MW362.86 g/mol
LogP3.36
Rot. Bonds5

About [2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol

[2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol (PubChem CID 155322524) has the molecular formula C18H23ClN4O2 and a molecular weight of 362.86 g/mol. Its IUPAC name is [2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol.

Molecular Properties

Compound Name[2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol
PubChem CID155322524
Molecular FormulaC18H23ClN4O2
Molecular Weight362.86 g/mol
Exact Mass362.15
IUPAC Name[2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol
SMILESCn1ccnc1Cn1c(CCl)nc2ccc(C(O)OC(C)(C)C)cc21
InChIInChI=1S/C18H23ClN4O2/c1-18(2,3)25-17(24)12-5-6-13-14(9-12)23(15(10-19)21-13)11-16-20-7-8-22(16)4/h5-9,17,24H,10-11H2,1-4H3
InChIKeyQOCCODFWWXCHBW-UHFFFAOYSA-N
XLogP3.36
TPSA65.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(chloromethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295484
6-chloro-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 115471397
6-bromo-2-(chloromethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 65346012
2-ethyl-1-[(1-methylimidazol-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 63295630
5-chloro-2-(1-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295532
2-(chloromethyl)-5-methoxy-3-[2-(1-methylimidazol-2-yl)ethyl]imidazo[4,5-b]pyridine
CID 115322937
6-chloro-2-(1-chloroethyl)-1-[2-(1-methylimidazol-2-yl)ethyl]benzimidazole
CID 115471398
1-[3-methyl-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanol
CID 114528382
methyl 2-(chloromethyl)-3-(1,3-oxazol-2-ylmethyl)benzimidazole-5-carboxylate
CID 164914698
4-chloro-2-(2-chloroethyl)-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 104838123
2-(2-chloroethyl)-4-fluoro-1-[(1-methylimidazol-2-yl)methyl]benzimidazole
CID 63295801
6-chloro-2-(chloromethyl)-1-[(2-methoxy-4-pyridinyl)methyl]benzimidazole
CID 115471492

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The IUPAC name of [2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol (CID 155322524) is [2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol.
What is the SMILES notation for [2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The canonical SMILES for [2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol is Cn1ccnc1Cn1c(CCl)nc2ccc(C(O)OC(C)(C)C)cc21.
What is the InChIKey of [2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol?
The InChIKey is QOCCODFWWXCHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2/c1-18(2,3)25-17(24)12-5-6-13-14(9-12)23(15(10-19)21-13)11-16-20-7-8-22(16)4/h5-9,17,24H,10-11H2,1-4H3.
What are the key properties of [2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol?
[2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol has a molecular weight of 362.86 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)-3-[(1-methylimidazol-2-yl)methyl]benzimidazol-5-yl]-[(2-methylpropan-2-yl)oxy]methanol is sourced from PubChem (CID 155322524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).