1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea

C20H23FN2O3 — CID 46286195

IUPAC1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea
SMILESCCCNC(=O)NC(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23FN2O3/c1-2-9-22-20(24)23-17(10-14-3-6-16(21)7-4-14)11-15-5-8-18-19(12-15)26-13-25-18/h3-8,12,17H,2,9-11,13H2,1H3,(H2,22,23,24)
InChIKeyGARRQQCZFCRJFH-UHFFFAOYSA-N
MW358.41 g/mol
LogP3.42
Rot. Bonds7

About 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea

1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea (PubChem CID 46286195) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea
PubChem CID46286195
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea
SMILESCCCNC(=O)NC(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H23FN2O3/c1-2-9-22-20(24)23-17(10-14-3-6-16(21)7-4-14)11-15-5-8-18-19(12-15)26-13-25-18/h3-8,12,17H,2,9-11,13H2,1H3,(H2,22,23,24)
InChIKeyGARRQQCZFCRJFH-UHFFFAOYSA-N
XLogP3.42
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-phenylurea
CID 46286179
1-(1,3-benzodioxol-5-yl)-3-[1,3-bis(4-fluorophenyl)propan-2-yl]urea
CID 46286172
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-phenylethyl)urea
CID 92865381
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-(3-methoxyphenyl)urea
CID 46286178
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-4-methylbenzamide
CID 92865487
1-[1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(2-methylpropyl)urea
CID 46286236
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
methyl 2-[[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]carbamoylamino]acetate
CID 92865405
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide
CID 92865489
1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea
CID 46286156
3-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-N-propylpropanamide
CID 86822152

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea (CID 46286195) is 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea is CCCNC(=O)NC(Cc1ccc(F)cc1)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea?
The InChIKey is GARRQQCZFCRJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-2-9-22-20(24)23-17(10-14-3-6-16(21)7-4-14)11-15-5-8-18-19(12-15)26-13-25-18/h3-8,12,17H,2,9-11,13H2,1H3,(H2,22,23,24).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea?
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea has a molecular weight of 358.41 g/mol, XLogP of 3.42, 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-(4-fluorophenyl)propan-2-yl]-3-propylurea is sourced from PubChem (CID 46286195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).