1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea

C18H18N2O4 — CID 53498052

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC1CCOc2ccccc21
InChIInChI=1S/C18H18N2O4/c21-18(19-10-12-5-6-16-17(9-12)24-11-23-16)20-14-7-8-22-15-4-2-1-3-13(14)15/h1-6,9,14H,7-8,10-11H2,(H2,19,20,21)
InChIKeyWCHSQOWSVXVAPS-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.74
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea (PubChem CID 53498052) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
PubChem CID53498052
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)NC1CCOc2ccccc21
InChIInChI=1S/C18H18N2O4/c21-18(19-10-12-5-6-16-17(9-12)24-11-23-16)20-14-7-8-22-15-4-2-1-3-13(14)15/h1-6,9,14H,7-8,10-11H2,(H2,19,20,21)
InChIKeyWCHSQOWSVXVAPS-UHFFFAOYSA-N
XLogP2.74
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(3,4-dihydro-2H-thiochromen-4-yl)urea
CID 42952552
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CID 110866066
1-benzyl-3-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)urea
CID 110750884
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
CID 97083391
1-(1,3-benzodioxol-5-ylmethyl)-3-(oxolan-3-yl)urea
CID 115755744
1-(3,4-dihydro-2H-chromen-4-yl)-3-[(1-hydroxycyclohexyl)methyl]urea
CID 110936462
1-(3,4-dihydro-2H-chromen-4-yl)-3-[2-(dimethylamino)ethyl]urea
CID 110866006
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
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CID 18115215
1-(3,4-dihydro-2H-chromen-4-yl)-3-(3-phenylprop-2-ynyl)urea
CID 51077520
1-(1,3-benzodioxol-5-ylmethyl)-3-(2,3-dihydro-1-benzofuran-2-ylmethyl)urea
CID 51114097
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]urea
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea (CID 53498052) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea is O=C(NCc1ccc2c(c1)OCO2)NC1CCOc2ccccc21.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea?
The InChIKey is WCHSQOWSVXVAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c21-18(19-10-12-5-6-16-17(9-12)24-11-23-16)20-14-7-8-22-15-4-2-1-3-13(14)15/h1-6,9,14H,7-8,10-11H2,(H2,19,20,21).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dihydro-2H-chromen-4-yl)urea has a molecular weight of 326.35 g/mol, XLogP of 2.74, 3 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-2H-chromen-4-yl)urea is sourced from PubChem (CID 53498052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).