1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea

C15H14N2O4 — CID 17379694

IUPAC1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H14N2O4/c1-19-12-4-2-3-10(7-12)16-15(18)17-11-5-6-13-14(8-11)21-9-20-13/h2-8H,9H2,1H3,(H2,16,17,18)
InChIKeyKSNKWYSDEJORFW-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.07
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea

1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea (PubChem CID 17379694) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea
PubChem CID17379694
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C15H14N2O4/c1-19-12-4-2-3-10(7-12)16-15(18)17-11-5-6-13-14(8-11)21-9-20-13/h2-8H,9H2,1H3,(H2,16,17,18)
InChIKeyKSNKWYSDEJORFW-UHFFFAOYSA-N
XLogP3.07
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2H-1,3-Benzodioxol-5-yl)-2-chloroacetamide
CID 735851
N-(2H-1,3-Benzodioxol-5-yl)acetamide
CID 98688
(1,3-Dioxaindan-5-yl)thiourea
CID 1471599
[4-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoylamino)phenyl] sulfamate
CID 70696645
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenoxy)acetamide
CID 835559
1-Piperazinepropanamide, N-1,3-benzodioxol-5-yl-4-phenyl-
CID 1149630
(2,3-Dihydro-1,4-benzodioxin-6-yl)urea
CID 3837306
1,3-Benzodioxol-5-amine, N-ethyl-
CID 118365
N-(benzo[d][1,3]dioxol-5-yl)benzene-1,2-diamine
CID 12445399
N-(1,3-benzodioxol-5-yl)-2-(piperidin-1-yl)acetamide
CID 760826
N-(1,3-benzodioxol-5-yl)-2-methoxyacetamide
CID 837107
1-(1,3-Benzodioxol-5-yl)-3-[4-(difluoromethoxy)-2-methylphenyl]urea
CID 969913

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea (CID 17379694) is 1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea?
The InChIKey is KSNKWYSDEJORFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-19-12-4-2-3-10(7-12)16-15(18)17-11-5-6-13-14(8-11)21-9-20-13/h2-8H,9H2,1H3,(H2,16,17,18).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea?
1-(1,3-benzodioxol-5-yl)-3-(3-methoxyphenyl)urea has a molecular weight of 286.29 g/mol, XLogP of 3.07, 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-yl)-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 17379694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).