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

C24H23FN2O4 — CID 46286178

IUPAC1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC(Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H23FN2O4/c1-29-21-4-2-3-19(14-21)26-24(28)27-20(11-16-5-8-18(25)9-6-16)12-17-7-10-22-23(13-17)31-15-30-22/h2-10,13-14,20H,11-12,15H2,1H3,(H2,26,27,28)
InChIKeyHDJTYGFXHCQSOZ-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.54
Rot. Bonds7

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

1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea (PubChem CID 46286178) has the molecular formula C24H23FN2O4 and a molecular weight of 422.46 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
PubChem CID46286178
Molecular FormulaC24H23FN2O4
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC(Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H23FN2O4/c1-29-21-4-2-3-19(14-21)26-24(28)27-20(11-16-5-8-18(25)9-6-16)12-17-7-10-22-23(13-17)31-15-30-22/h2-10,13-14,20H,11-12,15H2,1H3,(H2,26,27,28)
InChIKeyHDJTYGFXHCQSOZ-UHFFFAOYSA-N
XLogP4.54
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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-(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-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,4-difluorophenyl)urea
CID 46286156
1-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea
CID 46286139
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-chlorophenyl)urea
CID 46286242
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-propylurea
CID 46286195
methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate
CID 92865236
N-[(2S)-1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-2-phenoxyacetamide
CID 92865489
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide
CID 108998752
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
CID 92865359
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea (CID 46286178) is 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC(Cc2ccc(F)cc2)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is HDJTYGFXHCQSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O4/c1-29-21-4-2-3-19(14-21)26-24(28)27-20(11-16-5-8-18(25)9-6-16)12-17-7-10-22-23(13-17)31-15-30-22/h2-10,13-14,20H,11-12,15H2,1H3,(H2,26,27,28).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea?
1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 422.46 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 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-(3-methoxyphenyl)urea is sourced from PubChem (CID 46286178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).