1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea

C21H24N2O2 — CID 67841363

IUPAC1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea
SMILESNC(=O)N(c1cccc(Oc2ccccc2)c1)C1CC2(CCCC2)C1
InChIInChI=1S/C21H24N2O2/c22-20(24)23(17-14-21(15-17)11-4-5-12-21)16-7-6-10-19(13-16)25-18-8-2-1-3-9-18/h1-3,6-10,13,17H,4-5,11-12,14-15H2,(H2,22,24)
InChIKeyAKYOJHCXPVWJMN-UHFFFAOYSA-N
MW336.44 g/mol
LogP5.09
Rot. Bonds4

About 1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea

1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea (PubChem CID 67841363) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea.

Molecular Properties

Compound Name1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea
PubChem CID67841363
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea
SMILESNC(=O)N(c1cccc(Oc2ccccc2)c1)C1CC2(CCCC2)C1
InChIInChI=1S/C21H24N2O2/c22-20(24)23(17-14-21(15-17)11-4-5-12-21)16-7-6-10-19(13-16)25-18-8-2-1-3-9-18/h1-3,6-10,13,17H,4-5,11-12,14-15H2,(H2,22,24)
InChIKeyAKYOJHCXPVWJMN-UHFFFAOYSA-N
XLogP5.09
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea?
The IUPAC name of 1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea (CID 67841363) is 1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea.
What is the SMILES notation for 1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea?
The canonical SMILES for 1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea is NC(=O)N(c1cccc(Oc2ccccc2)c1)C1CC2(CCCC2)C1.
What is the InChIKey of 1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea?
The InChIKey is AKYOJHCXPVWJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c22-20(24)23(17-14-21(15-17)11-4-5-12-21)16-7-6-10-19(13-16)25-18-8-2-1-3-9-18/h1-3,6-10,13,17H,4-5,11-12,14-15H2,(H2,22,24).
What are the key properties of 1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea?
1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea has a molecular weight of 336.44 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenoxyphenyl)-1-spiro[3.4]octan-2-ylurea is sourced from PubChem (CID 67841363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).