3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal

C20H27N3O2 — CID 174380915

IUPAC3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal
SMILESO=CCCc1ccc2nc(CN3CCCCC3)n(CC3CCO3)c2c1
InChIInChI=1S/C20H27N3O2/c24-11-4-5-16-6-7-18-19(13-16)23(14-17-8-12-25-17)20(21-18)15-22-9-2-1-3-10-22/h6-7,11,13,17H,1-5,8-10,12,14-15H2
InChIKeyWZBLOGOKMCTFPL-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.94
Rot. Bonds7

About 3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal

3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal (PubChem CID 174380915) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal.

Molecular Properties

Compound Name3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal
PubChem CID174380915
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal
SMILESO=CCCc1ccc2nc(CN3CCCCC3)n(CC3CCO3)c2c1
InChIInChI=1S/C20H27N3O2/c24-11-4-5-16-6-7-18-19(13-16)23(14-17-8-12-25-17)20(21-18)15-22-9-2-1-3-10-22/h6-7,11,13,17H,1-5,8-10,12,14-15H2
InChIKeyWZBLOGOKMCTFPL-UHFFFAOYSA-N
XLogP2.94
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-3-(oxetan-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 174208014
methyl 3-[[(2S)-oxetan-2-yl]methyl]-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 164601697
methyl 3-(oxetan-2-ylmethyl)-2-(piperazin-1-ylmethyl)benzimidazole-5-carboxylate
CID 175485964
2-[[4-[6-(2-imidazo[1,2-a]pyridin-7-ylethyl)-2-pyridinyl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carbaldehyde
CID 167020687
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175792734
2-(hydroxymethyl)-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 175517363
CID 164601686
CID 164601686
2-ethyl-6-methyl-1-(oxetan-2-ylmethyl)benzimidazole
CID 166715649
2-[[4-(4-methyl-3-phenylmethoxypyrazol-1-yl)piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 162737611
6-[1-[[6-acetyl-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-2-yl]methyl]piperidin-4-yl]-1H-pyridin-2-one
CID 164959637
2-[2-[[4-[3-[(4-chloro-2-fluorophenoxy)methyl]-4-fluorophenoxy]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]acetic acid
CID 170938368
2-[[4-[4-(4-methylphenoxy)benzoyl]piperazin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 164601715

Frequently Asked Questions

What is the IUPAC name of 3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal?
The IUPAC name of 3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal (CID 174380915) is 3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal.
What is the SMILES notation for 3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal?
The canonical SMILES for 3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal is O=CCCc1ccc2nc(CN3CCCCC3)n(CC3CCO3)c2c1.
What is the InChIKey of 3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal?
The InChIKey is WZBLOGOKMCTFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c24-11-4-5-16-6-7-18-19(13-16)23(14-17-8-12-25-17)20(21-18)15-22-9-2-1-3-10-22/h6-7,11,13,17H,1-5,8-10,12,14-15H2.
What are the key properties of 3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal?
3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal has a molecular weight of 341.46 g/mol, XLogP of 2.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(oxetan-2-ylmethyl)-2-(piperidin-1-ylmethyl)benzimidazol-5-yl]propanal is sourced from PubChem (CID 174380915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).