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

C22H28N2O3 — CID 92865396

IUPAC1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)N[C@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N2O3/c1-16(2)10-11-23-22(25)24-19(12-17-6-4-3-5-7-17)13-18-8-9-20-21(14-18)27-15-26-20/h3-9,14,16,19H,10-13,15H2,1-2H3,(H2,23,24,25)/t19-/m1/s1
InChIKeyYNUNUMFOSDVBGO-LJQANCHMSA-N
MW368.48 g/mol
LogP3.91
Rot. Bonds8

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

1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea (PubChem CID 92865396) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea.

Molecular Properties

Compound Name1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea
PubChem CID92865396
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea
SMILESCC(C)CCNC(=O)N[C@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H28N2O3/c1-16(2)10-11-23-22(25)24-19(12-17-6-4-3-5-7-17)13-18-8-9-20-21(14-18)27-15-26-20/h3-9,14,16,19H,10-13,15H2,1-2H3,(H2,23,24,25)/t19-/m1/s1
InChIKeyYNUNUMFOSDVBGO-LJQANCHMSA-N
XLogP3.91
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea
CID 46286236
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
(2S,3S)-2,3-bis(1,3-benzodioxol-5-ylmethyl)-4-hydroxy-N-(3-methylbutyl)butanamide
CID 127031389
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea
CID 52641109
(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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea?
The IUPAC name of 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea (CID 92865396) is 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea.
What is the SMILES notation for 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea?
The canonical SMILES for 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea is CC(C)CCNC(=O)N[C@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea?
The InChIKey is YNUNUMFOSDVBGO-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16(2)10-11-23-22(25)24-19(12-17-6-4-3-5-7-17)13-18-8-9-20-21(14-18)27-15-26-20/h3-9,14,16,19H,10-13,15H2,1-2H3,(H2,23,24,25)/t19-/m1/s1.
What are the key properties of 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea?
1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea has a molecular weight of 368.48 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea is sourced from PubChem (CID 92865396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).