1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea

C18H20N2O3 — CID 113213317

IUPAC1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea
SMILESCC(C)(CNC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-18(2,13-6-4-3-5-7-13)11-19-17(21)20-14-8-9-15-16(10-14)23-12-22-15/h3-10H,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyRXUZCMKFWAFEMD-UHFFFAOYSA-N
MW312.37 g/mol
LogP3.51
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea

1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea (PubChem CID 113213317) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea
PubChem CID113213317
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea
SMILESCC(C)(CNC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C18H20N2O3/c1-18(2,13-6-4-3-5-7-13)11-19-17(21)20-14-8-9-15-16(10-14)23-12-22-15/h3-10H,11-12H2,1-2H3,(H2,19,20,21)
InChIKeyRXUZCMKFWAFEMD-UHFFFAOYSA-N
XLogP3.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[2-(4-methoxyphenyl)-2-methylpropyl]urea
CID 113213671
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-2-(4-methylphenyl)propyl]urea
CID 113214268
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-2-methyl-4-phenylbutyl]urea
CID 52907007
1-(4-tert-butylphenyl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213276
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-(3-bromophenyl)-3-(2-methyl-2-phenylpropyl)urea
CID 113213313
1-(1,3-benzodioxol-5-yl)-3-[(2-chlorophenyl)methyl]urea
CID 35524616
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
1-(2-methyl-2-phenylpropyl)-3-(4-propan-2-ylphenyl)urea
CID 113213273
1-(1,3-benzodioxol-5-yl)-3-(3-oxobutyl)urea
CID 108895209
1-(1,3-benzodioxol-5-yl)-3-[(2-bromophenyl)methyl]urea
CID 1245708
1-(1,3-benzodioxol-5-yl)-3-(4-methyl-4-phenylpentan-2-yl)thiourea
CID 133154903

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea (CID 113213317) is 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea is CC(C)(CNC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea?
The InChIKey is RXUZCMKFWAFEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-18(2,13-6-4-3-5-7-13)11-19-17(21)20-14-8-9-15-16(10-14)23-12-22-15/h3-10H,11-12H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea has a molecular weight of 312.37 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(2-methyl-2-phenylpropyl)urea is sourced from PubChem (CID 113213317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).