1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea

C19H20N2O4 — CID 91626535

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NCC1Cc2ccccc2CO1
InChIInChI=1S/C19H20N2O4/c22-19(20-9-13-5-6-17-18(7-13)25-12-24-17)21-10-16-8-14-3-1-2-4-15(14)11-23-16/h1-7,16H,8-12H2,(H2,20,21,22)
InChIKeyMQYNRRIRWIIIOY-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.36
Rot. Bonds4

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea (PubChem CID 91626535) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea
PubChem CID91626535
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NCC1Cc2ccccc2CO1
InChIInChI=1S/C19H20N2O4/c22-19(20-9-13-5-6-17-18(7-13)25-12-24-17)21-10-16-8-14-3-1-2-4-15(14)11-23-16/h1-7,16H,8-12H2,(H2,20,21,22)
InChIKeyMQYNRRIRWIIIOY-UHFFFAOYSA-N
XLogP2.36
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 51114097
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
CID 46493843
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903510
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)-1-methylurea
CID 51118248
1-N'-(1,3-benzodioxol-5-ylmethyl)-1-N-benzylcyclopropane-1,1-dicarboxamide
CID 108974741
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-iodophenyl)urea
CID 108868905
1-(1,3-benzodioxol-5-ylmethyl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 47093365
1-(1,3-benzodioxol-5-ylmethyl)-3-[[2-(dimethylsulfamoyl)phenyl]methyl]urea
CID 41181880
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(R)-phenylsulfinyl]ethyl]urea
CID 95351385

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea (CID 91626535) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea is O=C(NCc1ccc2c(c1)OCO2)NCC1Cc2ccccc2CO1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea?
The InChIKey is MQYNRRIRWIIIOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-19(20-9-13-5-6-17-18(7-13)25-12-24-17)21-10-16-8-14-3-1-2-4-15(14)11-23-16/h1-7,16H,8-12H2,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea has a molecular weight of 340.38 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-3-ylmethyl)urea is sourced from PubChem (CID 91626535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).