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

C25H24N2O6 — CID 46286241

IUPAC1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H24N2O6/c1-29-20-4-2-3-18(13-20)26-25(28)27-19(9-16-5-7-21-23(11-16)32-14-30-21)10-17-6-8-22-24(12-17)33-15-31-22/h2-8,11-13,19H,9-10,14-15H2,1H3,(H2,26,27,28)
InChIKeyKRWVZCYAQHXCBC-UHFFFAOYSA-N
MW448.48 g/mol
LogP4.13
Rot. Bonds7

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

1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea (PubChem CID 46286241) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
PubChem CID46286241
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)NC(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C25H24N2O6/c1-29-20-4-2-3-18(13-20)26-25(28)27-19(9-16-5-7-21-23(11-16)32-14-30-21)10-17-6-8-22-24(12-17)33-15-31-22/h2-8,11-13,19H,9-10,14-15H2,1H3,(H2,26,27,28)
InChIKeyKRWVZCYAQHXCBC-UHFFFAOYSA-N
XLogP4.13
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)propan-2-yl]-3-(3-methoxyphenyl)urea
CID 46286178
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-methoxyphenyl)propan-2-yl]-3-(2,3-dimethylphenyl)urea
CID 46286139
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-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
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide
CID 108998752
methyl 2-[[(2R)-1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]carbamoylamino]benzoate
CID 92865236
1-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(3-methoxyphenyl)urea
CID 51328316
1-[(2S)-1-(1,3-benzodioxol-5-yl)-3-phenylpropan-2-yl]-3-(4-ethoxyphenyl)urea
CID 92865359
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(3-methoxyphenyl)-2-oxoacetamide
CID 44902409
4-acetamido-N-[1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propan-2-yl]benzamide
CID 46286319

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea (CID 46286241) is 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)NC(Cc2ccc3c(c2)OCO3)Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is KRWVZCYAQHXCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-29-20-4-2-3-18(13-20)26-25(28)27-19(9-16-5-7-21-23(11-16)32-14-30-21)10-17-6-8-22-24(12-17)33-15-31-22/h2-8,11-13,19H,9-10,14-15H2,1H3,(H2,26,27,28).
What are the key properties of 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea?
1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 448.48 g/mol, XLogP of 4.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-bis(1,3-benzodioxol-5-yl)propan-2-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 46286241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).