1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea

C20H22N2O3 — CID 75447212

IUPAC1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccccc1-c1ccccc1)NC1CCC2(C1)OCCO2
InChIInChI=1S/C20H22N2O3/c23-19(21-16-10-11-20(14-16)24-12-13-25-20)22-18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,21,22,23)
InChIKeyYTGFVIDMBGIBMI-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.77
Rot. Bonds3

About 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea

1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea (PubChem CID 75447212) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea
PubChem CID75447212
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea
SMILESO=C(Nc1ccccc1-c1ccccc1)NC1CCC2(C1)OCCO2
InChIInChI=1S/C20H22N2O3/c23-19(21-16-10-11-20(14-16)24-12-13-25-20)22-18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,21,22,23)
InChIKeyYTGFVIDMBGIBMI-UHFFFAOYSA-N
XLogP3.77
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.77
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[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea?
The IUPAC name of 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea (CID 75447212) is 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea?
The canonical SMILES for 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea is O=C(Nc1ccccc1-c1ccccc1)NC1CCC2(C1)OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea?
The InChIKey is YTGFVIDMBGIBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(21-16-10-11-20(14-16)24-12-13-25-20)22-18-9-5-4-8-17(18)15-6-2-1-3-7-15/h1-9,16H,10-14H2,(H2,21,22,23).
What are the key properties of 1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea?
1-(1,4-dioxaspiro[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea has a molecular weight of 338.41 g/mol, XLogP of 3.77, 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[4.4]nonan-8-yl)-3-(2-phenylphenyl)urea is sourced from PubChem (CID 75447212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).