methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate

C18H24N4O3 — CID 164601697

IUPACmethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCNCC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C18H24N4O3/c1-24-18(23)13-2-3-15-16(10-13)22(11-14-4-9-25-14)17(20-15)12-21-7-5-19-6-8-21/h2-3,10,14,19H,4-9,11-12H2,1H3/t14-/m0/s1
InChIKeyXWWAWZLOJNIXHF-AWEZNQCLSA-N
MW344.41 g/mol
LogP1.02
Rot. Bonds5

About methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate

methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate (PubChem CID 164601697) has the molecular formula C18H24N4O3 and a molecular weight of 344.41 g/mol. Its IUPAC name is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
PubChem CID164601697
Molecular FormulaC18H24N4O3
Molecular Weight344.41 g/mol
Exact Mass344.18
IUPAC Namemethyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2nc(CN3CCNCC3)n(C[C@@H]3CCO3)c2c1
InChIInChI=1S/C18H24N4O3/c1-24-18(23)13-2-3-15-16(10-13)22(11-14-4-9-25-14)17(20-15)12-21-7-5-19-6-8-21/h2-3,10,14,19H,4-9,11-12H2,1H3/t14-/m0/s1
InChIKeyXWWAWZLOJNIXHF-AWEZNQCLSA-N
XLogP1.02
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
methyl 3-(oxetan-2-ylmethyl)-2-(piperidin-4-ylmethyl)benzimidazole-5-carboxylate
CID 175442566
methyl 2-[[4-(6-methoxy-2-pyridinyl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167016319
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[(3S)-pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
CID 166114178
methyl 2-[[4-(6-bromo-2-pyridinyl)piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 162737734
methyl 2-[[(3S)-3-(3-ethylphenyl)pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate;methyl 2-[[(3S)-3-[3-(hydroxymethyl)phenyl]pyrrolidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 167686102
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylate;3-[[(2S)-oxetan-2-yl]methyl]-2-[[3-(3-phenoxyphenyl)pyrrolidin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 167652505
3-[[(2S)-oxetan-2-yl]methyl]-2-[[4-[6-(piperazin-1-ylmethoxy)-2-pyridinyl]piperazin-1-yl]methyl]benzimidazole-5-carboxylic acid
CID 164708964
methyl 3-(oxetan-2-ylmethyl)-2-[[4-(3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]benzimidazole-5-carboxylate
CID 175442675
methyl 2-[[4-[1-[(4-chlorophenyl)methoxy]pyrazol-3-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 164914831
methyl 2-[[4-(5-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175442555
[1-[[6-methoxycarbonyl-1-(oxetan-2-ylmethyl)benzimidazol-2-yl]methyl]-6-oxopyridazin-4-yl]boronic acid
CID 175246837

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate (CID 164601697) is methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2nc(CN3CCNCC3)n(C[C@@H]3CCO3)c2c1.
What is the InChIKey of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate?
The InChIKey is XWWAWZLOJNIXHF-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-24-18(23)13-2-3-15-16(10-13)22(11-14-4-9-25-14)17(20-15)12-21-7-5-19-6-8-21/h2-3,10,14,19H,4-9,11-12H2,1H3/t14-/m0/s1.
What are the key properties of methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate?
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 164601697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).