3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

C23H27N3O4 — CID 3076091

IUPAC3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1(C(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)COc2ccccc2O1
InChIInChI=1S/C23H27N3O4/c1-23(15-29-19-8-4-5-9-20(19)30-23)21(27)14-25-12-10-16(11-13-25)26-18-7-3-2-6-17(18)24-22(26)28/h2-9,16,21,27H,10-15H2,1H3,(H,24,28)
InChIKeyHVOUMFGXRWDXPO-UHFFFAOYSA-N
MW409.49 g/mol
LogP2.56
Rot. Bonds4

About 3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one

3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 3076091) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is 3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID3076091
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC Name3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one
SMILESCC1(C(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)COc2ccccc2O1
InChIInChI=1S/C23H27N3O4/c1-23(15-29-19-8-4-5-9-20(19)30-23)21(27)14-25-12-10-16(11-13-25)26-18-7-3-2-6-17(18)24-22(26)28/h2-9,16,21,27H,10-15H2,1H3,(H,24,28)
InChIKeyHVOUMFGXRWDXPO-UHFFFAOYSA-N
XLogP2.56
TPSA79.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one with MolForge

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Related Compounds

Oxiperomide
CID 68634
Axamozide
CID 170359
1-((S)-1-(((S)-2,3-dihydrobenzo[b][1,4]dioxin-2-yl)methyl)piperidin-3-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 138621427
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-(4-methoxy-phenyl)-urea
CID 10741057
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-(4-hydroxy-phenyl)-urea
CID 10787782
1-{2-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-ethyl}-3-phenyl-imidazolidin-2-one
CID 9888447
5-Bromo-1-[1-(2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-1,3-dihydro-benzoimidazol-2-one
CID 13792111
1-[1-(2,3-Dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-5-methoxy-1,3-dihydro-benzoimidazol-2-one
CID 13792112
5-Fluoro-1-[1-(6-fluoro-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-1,3-dihydro-benzoimidazol-2-one
CID 13792117
1-[1-(7-Fluoro-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-5-methyl-1,3-dihydro-benzoimidazol-2-one
CID 13792122
5-Fluoro-1-[1-(5-methyl-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-1,3-dihydro-benzoimidazol-2-one
CID 13792133
5-Methyl-1-[1-(6-methyl-2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-piperidin-4-yl]-1,3-dihydro-benzoimidazol-2-one
CID 13792135

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one (CID 3076091) is 3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is CC1(C(O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)COc2ccccc2O1.
What is the InChIKey of 3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is HVOUMFGXRWDXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-23(15-29-19-8-4-5-9-20(19)30-23)21(27)14-25-12-10-16(11-13-25)26-18-7-3-2-6-17(18)24-22(26)28/h2-9,16,21,27H,10-15H2,1H3,(H,24,28).
What are the key properties of 3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one?
3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 409.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-hydroxy-2-(3-methyl-2H-1,4-benzodioxin-3-yl)ethyl]piperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 3076091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).