1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea

C17H22N2O5 — CID 136568777

IUPAC1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea
SMILESO=C(NCc1cccc2c1OCO2)NC1CCOC12CCOCC2
InChIInChI=1S/C17H22N2O5/c20-16(18-10-12-2-1-3-13-15(12)23-11-22-13)19-14-4-7-24-17(14)5-8-21-9-6-17/h1-3,14H,4-11H2,(H2,18,19,20)
InChIKeyBZWOVGUBXHHXBM-UHFFFAOYSA-N
MW334.37 g/mol
LogP1.55
Rot. Bonds3

About 1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea

1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea (PubChem CID 136568777) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea
PubChem CID136568777
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea
SMILESO=C(NCc1cccc2c1OCO2)NC1CCOC12CCOCC2
InChIInChI=1S/C17H22N2O5/c20-16(18-10-12-2-1-3-13-15(12)23-11-22-13)19-14-4-7-24-17(14)5-8-21-9-6-17/h1-3,14H,4-11H2,(H2,18,19,20)
InChIKeyBZWOVGUBXHHXBM-UHFFFAOYSA-N
XLogP1.55
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea (CID 136568777) is 1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea is O=C(NCc1cccc2c1OCO2)NC1CCOC12CCOCC2.
What is the InChIKey of 1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea?
The InChIKey is BZWOVGUBXHHXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c20-16(18-10-12-2-1-3-13-15(12)23-11-22-13)19-14-4-7-24-17(14)5-8-21-9-6-17/h1-3,14H,4-11H2,(H2,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea?
1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea has a molecular weight of 334.37 g/mol, XLogP of 1.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-ylmethyl)-3-(1,8-dioxaspiro[4.5]decan-4-yl)urea is sourced from PubChem (CID 136568777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).