1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea

C21H26N2O3 — CID 46286236

IUPAC1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NC(Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O3/c1-15(2)13-22-21(24)23-18(10-16-6-4-3-5-7-16)11-17-8-9-19-20(12-17)26-14-25-19/h3-9,12,15,18H,10-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyBKUONMDYBSFDAM-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.52
Rot. Bonds7

About 1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea

1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea (PubChem CID 46286236) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea
PubChem CID46286236
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea
SMILESCC(C)CNC(=O)NC(Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C21H26N2O3/c1-15(2)13-22-21(24)23-18(10-16-6-4-3-5-7-16)11-17-8-9-19-20(12-17)26-14-25-19/h3-9,12,15,18H,10-11,13-14H2,1-2H3,(H2,22,23,24)
InChIKeyBKUONMDYBSFDAM-UHFFFAOYSA-N
XLogP3.52
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea
CID 92865396
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
CID 92865381
methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 92865405
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea
CID 46286195
1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea
CID 92865398
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-phenylurea
CID 46286179
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
CID 92865359
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea
CID 46286242

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea (CID 46286236) is 1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea is CC(C)CNC(=O)NC(Cc1ccccc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea?
The InChIKey is BKUONMDYBSFDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15(2)13-22-21(24)23-18(10-16-6-4-3-5-7-16)11-17-8-9-19-20(12-17)26-14-25-19/h3-9,12,15,18H,10-11,13-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea?
1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea has a molecular weight of 354.45 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea is sourced from PubChem (CID 46286236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).