2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole

C21H31N5 — CID 126892606

IUPAC2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CN3CC(N4CCN(C5CCCCC5)CC4)C3)nc2c1
InChIInChI=1S/C21H31N5/c1-2-6-17(7-3-1)25-10-12-26(13-11-25)18-14-24(15-18)16-21-22-19-8-4-5-9-20(19)23-21/h4-5,8-9,17-18H,1-3,6-7,10-16H2,(H,22,23)
InChIKeyZTASSBTVBFVKKL-UHFFFAOYSA-N
MW353.51 g/mol
LogP2.70
Rot. Bonds4

About 2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole

2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole (PubChem CID 126892606) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
PubChem CID126892606
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole
SMILESc1ccc2[nH]c(CN3CC(N4CCN(C5CCCCC5)CC4)C3)nc2c1
InChIInChI=1S/C21H31N5/c1-2-6-17(7-3-1)25-10-12-26(13-11-25)18-14-24(15-18)16-21-22-19-8-4-5-9-20(19)23-21/h4-5,8-9,17-18H,1-3,6-7,10-16H2,(H,22,23)
InChIKeyZTASSBTVBFVKKL-UHFFFAOYSA-N
XLogP2.70
TPSA38.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]-1H-benzimidazole
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2-(3,9-diazabicyclo[4.2.1]nonan-3-ylmethyl)-1H-benzimidazole
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(1S,5R)-9-(1H-benzimidazol-2-ylmethyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 165420337
(1S,5R)-3-(1H-benzimidazol-2-ylmethyl)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-7-one
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N-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-3-yl]methyl]propan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole?
The IUPAC name of 2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole (CID 126892606) is 2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole.
What is the SMILES notation for 2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole?
The canonical SMILES for 2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole is c1ccc2[nH]c(CN3CC(N4CCN(C5CCCCC5)CC4)C3)nc2c1.
What is the InChIKey of 2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole?
The InChIKey is ZTASSBTVBFVKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-2-6-17(7-3-1)25-10-12-26(13-11-25)18-14-24(15-18)16-21-22-19-8-4-5-9-20(19)23-21/h4-5,8-9,17-18H,1-3,6-7,10-16H2,(H,22,23).
What are the key properties of 2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole?
2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole has a molecular weight of 353.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]methyl]-1H-benzimidazole is sourced from PubChem (CID 126892606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).