1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea

C25H26N2O4 — CID 92865359

IUPAC1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)N[C@@H](Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H26N2O4/c1-2-29-22-11-9-20(10-12-22)26-25(28)27-21(14-18-6-4-3-5-7-18)15-19-8-13-23-24(16-19)31-17-30-23/h3-13,16,21H,2,14-15,17H2,1H3,(H2,26,27,28)/t21-/m0/s1
InChIKeyIWYPUZFANPGBMT-NRFANRHFSA-N
MW418.49 g/mol
LogP4.79
Rot. Bonds8

About 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea

1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea (PubChem CID 92865359) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
PubChem CID92865359
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)N[C@@H](Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C25H26N2O4/c1-2-29-22-11-9-20(10-12-22)26-25(28)27-21(14-18-6-4-3-5-7-18)15-19-8-13-23-24(16-19)31-17-30-23/h3-13,16,21H,2,14-15,17H2,1H3,(H2,26,27,28)/t21-/m0/s1
InChIKeyIWYPUZFANPGBMT-NRFANRHFSA-N
XLogP4.79
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-phenylurea
CID 46286179
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxyphenyl)acetamide
CID 87044762
N-[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-4-ethoxybenzamide
CID 92865458
methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 92865405
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286241
1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea
CID 46286236
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate
CID 92865236
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
CID 92865381
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286178
4-acetamido-N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]benzamide
CID 46286319
1-[(2R)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-cyclohexylurea
CID 92865398

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea (CID 92865359) is 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)N[C@@H](Cc2ccccc2)Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea?
The InChIKey is IWYPUZFANPGBMT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-2-29-22-11-9-20(10-12-22)26-25(28)27-21(14-18-6-4-3-5-7-18)15-19-8-13-23-24(16-19)31-17-30-23/h3-13,16,21H,2,14-15,17H2,1H3,(H2,26,27,28)/t21-/m0/s1.
What are the key properties of 1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea?
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea has a molecular weight of 418.49 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-(4-ethoxyphenyl)urea is sourced from PubChem (CID 92865359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).