3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea

C21H30N2O4 — CID 91643266

IUPAC3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea
SMILESCCOC1CC(N(C)C(=O)Nc2ccc3c(c2)OC(C)(C)O3)C12CCCC2
InChIInChI=1S/C21H30N2O4/c1-5-25-18-13-17(21(18)10-6-7-11-21)23(4)19(24)22-14-8-9-15-16(12-14)27-20(2,3)26-15/h8-9,12,17-18H,5-7,10-11,13H2,1-4H3,(H,22,24)
InChIKeyKWJYRMXOHYYQTO-UHFFFAOYSA-N
MW374.48 g/mol
LogP4.40
Rot. Bonds4

About 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea

3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea (PubChem CID 91643266) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea.

Molecular Properties

Compound Name3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea
PubChem CID91643266
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea
SMILESCCOC1CC(N(C)C(=O)Nc2ccc3c(c2)OC(C)(C)O3)C12CCCC2
InChIInChI=1S/C21H30N2O4/c1-5-25-18-13-17(21(18)10-6-7-11-21)23(4)19(24)22-14-8-9-15-16(12-14)27-20(2,3)26-15/h8-9,12,17-18H,5-7,10-11,13H2,1-4H3,(H,22,24)
InChIKeyKWJYRMXOHYYQTO-UHFFFAOYSA-N
XLogP4.40
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea?
The IUPAC name of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea (CID 91643266) is 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea.
What is the SMILES notation for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea?
The canonical SMILES for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea is CCOC1CC(N(C)C(=O)Nc2ccc3c(c2)OC(C)(C)O3)C12CCCC2.
What is the InChIKey of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea?
The InChIKey is KWJYRMXOHYYQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-5-25-18-13-17(21(18)10-6-7-11-21)23(4)19(24)22-14-8-9-15-16(12-14)27-20(2,3)26-15/h8-9,12,17-18H,5-7,10-11,13H2,1-4H3,(H,22,24).
What are the key properties of 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea?
3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea has a molecular weight of 374.48 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-1,3-benzodioxol-5-yl)-1-(3-ethoxyspiro[3.4]octan-1-yl)-1-methylurea is sourced from PubChem (CID 91643266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).