1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea

C15H13ClN2O3 — CID 675529

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O3/c16-11-2-4-12(5-3-11)18-15(19)17-8-10-1-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19)
InChIKeyGCKPAUPOIGRZSU-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.39
Rot. Bonds3

About 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea

1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea (PubChem CID 675529) has the molecular formula C15H13ClN2O3 and a molecular weight of 304.73 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea
PubChem CID675529
Molecular FormulaC15H13ClN2O3
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea
SMILESO=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H13ClN2O3/c16-11-2-4-12(5-3-11)18-15(19)17-8-10-1-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19)
InChIKeyGCKPAUPOIGRZSU-UHFFFAOYSA-N
XLogP3.39
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.39
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-(4-chlorophenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea (CID 675529) is 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea is O=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea?
The InChIKey is GCKPAUPOIGRZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O3/c16-11-2-4-12(5-3-11)18-15(19)17-8-10-1-6-13-14(7-10)21-9-20-13/h1-7H,8-9H2,(H2,17,18,19).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)urea has a molecular weight of 304.73 g/mol, XLogP of 3.39, 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-(4-chlorophenyl)urea is sourced from PubChem (CID 675529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).