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

C25H26N2O3 — CID 92865381

IUPAC1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)N[C@@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N2O3/c28-25(26-14-13-19-7-3-1-4-8-19)27-22(15-20-9-5-2-6-10-20)16-21-11-12-23-24(17-21)30-18-29-23/h1-12,17,22H,13-16,18H2,(H2,26,27,28)/t22-/m0/s1
InChIKeyLTIYQODIBRXAAF-QFIPXVFZSA-N
MW402.49 g/mol
LogP4.11
Rot. Bonds8

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

1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea (PubChem CID 92865381) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
PubChem CID92865381
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
SMILESO=C(NCCc1ccccc1)N[C@@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C25H26N2O3/c28-25(26-14-13-19-7-3-1-4-8-19)27-22(15-20-9-5-2-6-10-20)16-21-11-12-23-24(17-21)30-18-29-23/h1-12,17,22H,13-16,18H2,(H2,26,27,28)/t22-/m0/s1
InChIKeyLTIYQODIBRXAAF-QFIPXVFZSA-N
XLogP4.11
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 54.11
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-[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-[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
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(2-phenylethyl)acetamide
CID 8924126
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
N-[1-[2-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]benzamide
CID 18159582
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)propanamide
CID 109022749

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea (CID 92865381) is 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea is O=C(NCCc1ccccc1)N[C@@H](Cc1ccccc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea?
The InChIKey is LTIYQODIBRXAAF-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O3/c28-25(26-14-13-19-7-3-1-4-8-19)27-22(15-20-9-5-2-6-10-20)16-21-11-12-23-24(17-21)30-18-29-23/h1-12,17,22H,13-16,18H2,(H2,26,27,28)/t22-/m0/s1.
What are the key properties of 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea?
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea has a molecular weight of 402.49 g/mol, XLogP of 4.11, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 92865381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).