3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one

C21H23N3O3 — CID 138621431

IUPAC3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C21H23N3O3/c25-21-22-17-7-1-2-8-18(17)24(21)15-6-5-11-23(12-15)13-16-14-26-19-9-3-4-10-20(19)27-16/h1-4,7-10,15-16H,5-6,11-14H2,(H,22,25)
InChIKeyDEZPQGQCIGDIAA-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.81
Rot. Bonds3

About 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one

3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one (PubChem CID 138621431) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one
PubChem CID138621431
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1C1CCCN(CC2COc3ccccc3O2)C1
InChIInChI=1S/C21H23N3O3/c25-21-22-17-7-1-2-8-18(17)24(21)15-6-5-11-23(12-15)13-16-14-26-19-9-3-4-10-20(19)27-16/h1-4,7-10,15-16H,5-6,11-14H2,(H,22,25)
InChIKeyDEZPQGQCIGDIAA-UHFFFAOYSA-N
XLogP2.81
TPSA59.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621554
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]pyrrolidine-2,5-dione
CID 138621557
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-4-methylimidazolidin-2-one
CID 138621618
(3aS,7aR)-2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione;hydrochloride
CID 138621604
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-methylimidazolidin-2-one
CID 138622091
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-4,4-diphenylimidazolidin-2-one
CID 138621574
3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-1H-benzimidazol-2-one
CID 11047487
1-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-5-methylpyrrolidin-2-one
CID 138621844
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1-methylimidazolidine-2,4-dione
CID 138621671
1-cyclopentyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]imidazolidine-2,4-dione
CID 138621440
1-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-2-(methoxymethyl)benzimidazole
CID 138621523
5-tert-butyl-3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1,3-oxazolidin-2-one
CID 138621472

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one (CID 138621431) is 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1C1CCCN(CC2COc3ccccc3O2)C1.
What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one?
The InChIKey is DEZPQGQCIGDIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-21-22-17-7-1-2-8-18(17)24(21)15-6-5-11-23(12-15)13-16-14-26-19-9-3-4-10-20(19)27-16/h1-4,7-10,15-16H,5-6,11-14H2,(H,22,25).
What are the key properties of 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one?
3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one has a molecular weight of 365.43 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-3-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 138621431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).