1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole

C21H23N3O2 — CID 138621385

IUPAC1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole
SMILESc1ccc2c(c1)OC[C@H](CN1CCC[C@H](n3cnc4ccccc43)C1)O2
InChIInChI=1S/C21H23N3O2/c1-2-8-19-18(7-1)22-15-24(19)16-6-5-11-23(12-16)13-17-14-25-20-9-3-4-10-21(20)26-17/h1-4,7-10,15-17H,5-6,11-14H2/t16-,17-/m0/s1
InChIKeyZSRZHADMPSMXTQ-IRXDYDNUSA-N
MW349.43 g/mol
LogP3.51
Rot. Bonds3

About 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole

1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole (PubChem CID 138621385) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole.

Molecular Properties

Compound Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole
PubChem CID138621385
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole
SMILESc1ccc2c(c1)OC[C@H](CN1CCC[C@H](n3cnc4ccccc43)C1)O2
InChIInChI=1S/C21H23N3O2/c1-2-8-19-18(7-1)22-15-24(19)16-6-5-11-23(12-16)13-17-14-25-20-9-3-4-10-21(20)26-17/h1-4,7-10,15-17H,5-6,11-14H2/t16-,17-/m0/s1
InChIKeyZSRZHADMPSMXTQ-IRXDYDNUSA-N
XLogP3.51
TPSA39.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole?
The IUPAC name of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole (CID 138621385) is 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole.
What is the SMILES notation for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole?
The canonical SMILES for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole is c1ccc2c(c1)OC[C@H](CN1CCC[C@H](n3cnc4ccccc43)C1)O2.
What is the InChIKey of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole?
The InChIKey is ZSRZHADMPSMXTQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-8-19-18(7-1)22-15-24(19)16-6-5-11-23(12-16)13-17-14-25-20-9-3-4-10-21(20)26-17/h1-4,7-10,15-17H,5-6,11-14H2/t16-,17-/m0/s1.
What are the key properties of 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole?
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole has a molecular weight of 349.43 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]benzimidazole is sourced from PubChem (CID 138621385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).