1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea

C20H28N2O2 — CID 121499432

IUPAC1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea
SMILESCN(C/C=C/c1ccccc1)C(=O)NC1COC2(CCCCC2)C1
InChIInChI=1S/C20H28N2O2/c1-22(14-8-11-17-9-4-2-5-10-17)19(23)21-18-15-20(24-16-18)12-6-3-7-13-20/h2,4-5,8-11,18H,3,6-7,12-16H2,1H3,(H,21,23)/b11-8+
InChIKeyJDROWXQPIHNETG-DHZHZOJOSA-N
MW328.46 g/mol
LogP3.83
Rot. Bonds4

About 1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea

1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea (PubChem CID 121499432) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea.

Molecular Properties

Compound Name1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea
PubChem CID121499432
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Name1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea
SMILESCN(C/C=C/c1ccccc1)C(=O)NC1COC2(CCCCC2)C1
InChIInChI=1S/C20H28N2O2/c1-22(14-8-11-17-9-4-2-5-10-17)19(23)21-18-15-20(24-16-18)12-6-3-7-13-20/h2,4-5,8-11,18H,3,6-7,12-16H2,1H3,(H,21,23)/b11-8+
InChIKeyJDROWXQPIHNETG-DHZHZOJOSA-N
XLogP3.83
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea?
The IUPAC name of 1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea (CID 121499432) is 1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea.
What is the SMILES notation for 1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea?
The canonical SMILES for 1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea is CN(C/C=C/c1ccccc1)C(=O)NC1COC2(CCCCC2)C1.
What is the InChIKey of 1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea?
The InChIKey is JDROWXQPIHNETG-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-22(14-8-11-17-9-4-2-5-10-17)19(23)21-18-15-20(24-16-18)12-6-3-7-13-20/h2,4-5,8-11,18H,3,6-7,12-16H2,1H3,(H,21,23)/b11-8+.
What are the key properties of 1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea?
1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea has a molecular weight of 328.46 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(1-oxaspiro[4.5]decan-3-yl)-1-[(E)-3-phenylprop-2-enyl]urea is sourced from PubChem (CID 121499432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).