3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea

C18H27N3O2 — CID 118745398

IUPAC3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea
SMILESCN(C)C(=O)NC1COC2(CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H27N3O2/c1-20(2)17(22)19-16-12-18(23-14-16)8-10-21(11-9-18)13-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,22)
InChIKeyXFGYJVQBSHKLKL-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.08
Rot. Bonds3

About 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea

3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea (PubChem CID 118745398) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea.

Molecular Properties

Compound Name3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea
PubChem CID118745398
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Name3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea
SMILESCN(C)C(=O)NC1COC2(CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C18H27N3O2/c1-20(2)17(22)19-16-12-18(23-14-16)8-10-21(11-9-18)13-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,22)
InChIKeyXFGYJVQBSHKLKL-UHFFFAOYSA-N
XLogP2.08
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea?
The IUPAC name of 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea (CID 118745398) is 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea.
What is the SMILES notation for 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea?
The canonical SMILES for 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea is CN(C)C(=O)NC1COC2(CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea?
The InChIKey is XFGYJVQBSHKLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c1-20(2)17(22)19-16-12-18(23-14-16)8-10-21(11-9-18)13-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,19,22).
What are the key properties of 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea?
3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea has a molecular weight of 317.43 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-1,1-dimethylurea is sourced from PubChem (CID 118745398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).