1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea

C16H22N2O3 — CID 18583822

IUPAC1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea
SMILESO=C(NCC1COC2(CCCCC2)O1)Nc1ccccc1
InChIInChI=1S/C16H22N2O3/c19-15(18-13-7-3-1-4-8-13)17-11-14-12-20-16(21-14)9-5-2-6-10-16/h1,3-4,7-8,14H,2,5-6,9-12H2,(H2,17,18,19)
InChIKeyGQFIJLHKVASOFR-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.88
Rot. Bonds3

About 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea

1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea (PubChem CID 18583822) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea
PubChem CID18583822
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea
SMILESO=C(NCC1COC2(CCCCC2)O1)Nc1ccccc1
InChIInChI=1S/C16H22N2O3/c19-15(18-13-7-3-1-4-8-13)17-11-14-12-20-16(21-14)9-5-2-6-10-16/h1,3-4,7-8,14H,2,5-6,9-12H2,(H2,17,18,19)
InChIKeyGQFIJLHKVASOFR-UHFFFAOYSA-N
XLogP2.88
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea (CID 18583822) is 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea is O=C(NCC1COC2(CCCCC2)O1)Nc1ccccc1.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea?
The InChIKey is GQFIJLHKVASOFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c19-15(18-13-7-3-1-4-8-13)17-11-14-12-20-16(21-14)9-5-2-6-10-16/h1,3-4,7-8,14H,2,5-6,9-12H2,(H2,17,18,19).
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea?
1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea has a molecular weight of 290.36 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-3-phenylurea is sourced from PubChem (CID 18583822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).