5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one

C22H30N4O3 — CID 118947113

IUPAC5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C1OC(CCN2CCN(c3ccc4[nH]c(=O)[nH]c4c3)CC2)CC12CCCCC2
InChIInChI=1S/C22H30N4O3/c27-20-22(7-2-1-3-8-22)15-17(29-20)6-9-25-10-12-26(13-11-25)16-4-5-18-19(14-16)24-21(28)23-18/h4-5,14,17H,1-3,6-13,15H2,(H2,23,24,28)
InChIKeyDOGDXKFTGJKQBM-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.63
Rot. Bonds4

About 5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one

5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 118947113) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
PubChem CID118947113
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one
SMILESO=C1OC(CCN2CCN(c3ccc4[nH]c(=O)[nH]c4c3)CC2)CC12CCCCC2
InChIInChI=1S/C22H30N4O3/c27-20-22(7-2-1-3-8-22)15-17(29-20)6-9-25-10-12-26(13-11-25)16-4-5-18-19(14-16)24-21(28)23-18/h4-5,14,17H,1-3,6-13,15H2,(H2,23,24,28)
InChIKeyDOGDXKFTGJKQBM-UHFFFAOYSA-N
XLogP2.63
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one (CID 118947113) is 5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one is O=C1OC(CCN2CCN(c3ccc4[nH]c(=O)[nH]c4c3)CC2)CC12CCCCC2.
What is the InChIKey of 5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is DOGDXKFTGJKQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c27-20-22(7-2-1-3-8-22)15-17(29-20)6-9-25-10-12-26(13-11-25)16-4-5-18-19(14-16)24-21(28)23-18/h4-5,14,17H,1-3,6-13,15H2,(H2,23,24,28).
What are the key properties of 5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one?
5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 398.51 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-(1-oxo-2-oxaspiro[4.5]decan-3-yl)ethyl]piperazin-1-yl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 118947113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).