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

C21H23N3O3 — CID 138621427

IUPAC3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)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)/t15-,16-/m0/s1
InChIKeyDEZPQGQCIGDIAA-HOTGVXAUSA-N
MW365.43 g/mol
LogP2.81
Rot. Bonds3

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

3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one (PubChem CID 138621427) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one
PubChem CID138621427
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)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)/t15-,16-/m0/s1
InChIKeyDEZPQGQCIGDIAA-HOTGVXAUSA-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

Spiroxatrine
CID 5268
Oxiperomide
CID 68634
Axamozide
CID 170359
1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl}-1H-benzo[d]imidazol-2(3H)-one
CID 23369416
Benzimidazolone scaffold, 15f
CID 23369421
1-{2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl}-1H-benzo[d]imidazol-2(3H)-one
CID 23369450
1-(1-(3-(4-fluorophenoxy)propyl)piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one
CID 44204999
2H-Benzimidazol-2-one, 1,3-dihydro-1-(1-(2-(2,3-dihydro-2-methyl-1,4-benzodioxin-2-yl)-2-hydroxyethyl)-4-piperidinyl)-, (+-)-
CID 3076091
Benzimidazolone scaffold, 15h
CID 42618264
Benzimidazolone scaffold, 15j
CID 42618266
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-phenyl-urea
CID 10834528

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one (CID 138621427) is 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1[C@H]1CCCN(C[C@H]2COc3ccccc3O2)C1.
What is the InChIKey of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one?
The InChIKey is DEZPQGQCIGDIAA-HOTGVXAUSA-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)/t15-,16-/m0/s1.
What are the key properties of 3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one?
3-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]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-[(3S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidin-3-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 138621427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).