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

C23H28N2O3 — CID 92865398

IUPAC1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O3/c26-23(24-19-9-5-2-6-10-19)25-20(13-17-7-3-1-4-8-17)14-18-11-12-21-22(15-18)28-16-27-21/h1,3-4,7-8,11-12,15,19-20H,2,5-6,9-10,13-14,16H2,(H2,24,25,26)/t20-/m1/s1
InChIKeyFSVJUHASXIWDDD-HXUWFJFHSA-N
MW380.49 g/mol
LogP4.20
Rot. Bonds6

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

1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea (PubChem CID 92865398) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea
PubChem CID92865398
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea
SMILESO=C(NC1CCCCC1)N[C@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C23H28N2O3/c26-23(24-19-9-5-2-6-10-19)25-20(13-17-7-3-1-4-8-17)14-18-11-12-21-22(15-18)28-16-27-21/h1,3-4,7-8,11-12,15,19-20H,2,5-6,9-10,13-14,16H2,(H2,24,25,26)/t20-/m1/s1
InChIKeyFSVJUHASXIWDDD-HXUWFJFHSA-N
XLogP4.20
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopentyl-3-[1-(dimethylamino)-3-phenylpropan-2-yl]urea
CID 60544383
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
CID 92865381
(2S)-3-(1,3-benzodioxol-5-yl)-N-cyclohexyl-2-methylpropanamide
CID 166443374
1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea
CID 46286236
methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 92865405
1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(3-methylbutyl)urea
CID 92865396
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-phenylurea
CID 46286179
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-2-(cyclohexylcarbamoylamino)-3-phenylpropanamide
CID 42663243
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
CID 92865359
N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]cyclohexanecarboxamide
CID 46286311
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclohexylurea
CID 6466690
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177854

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea?
The IUPAC name of 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea (CID 92865398) is 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea is O=C(NC1CCCCC1)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-cyclohexylurea?
The InChIKey is FSVJUHASXIWDDD-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28N2O3/c26-23(24-19-9-5-2-6-10-19)25-20(13-17-7-3-1-4-8-17)14-18-11-12-21-22(15-18)28-16-27-21/h1,3-4,7-8,11-12,15,19-20H,2,5-6,9-10,13-14,16H2,(H2,24,25,26)/t20-/m1/s1.
What are the key properties of 1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea?
1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea has a molecular weight of 380.49 g/mol, XLogP of 4.20, 6 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-cyclohexylurea is sourced from PubChem (CID 92865398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).