1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea

C19H16N2O3 — CID 788254

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1cccc2ccccc12
InChIInChI=1S/C19H16N2O3/c22-19(20-11-13-8-9-17-18(10-13)24-12-23-17)21-16-7-3-5-14-4-1-2-6-15(14)16/h1-10H,11-12H2,(H2,20,21,22)
InChIKeyADNGIQJBPAZLIJ-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.89
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea

1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea (PubChem CID 788254) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea
PubChem CID788254
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1cccc2ccccc12
InChIInChI=1S/C19H16N2O3/c22-19(20-11-13-8-9-17-18(10-13)24-12-23-17)21-16-7-3-5-14-4-1-2-6-15(14)16/h1-10H,11-12H2,(H2,20,21,22)
InChIKeyADNGIQJBPAZLIJ-UHFFFAOYSA-N
XLogP3.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea (CID 788254) is 1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea is O=C(NCc1ccc2c(c1)OCO2)Nc1cccc2ccccc12.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea?
The InChIKey is ADNGIQJBPAZLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3/c22-19(20-11-13-8-9-17-18(10-13)24-12-23-17)21-16-7-3-5-14-4-1-2-6-15(14)16/h1-10H,11-12H2,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea?
1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea has a molecular weight of 320.35 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-3-naphthalen-1-ylurea is sourced from PubChem (CID 788254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).