1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea

C16H14Cl2N2O3 — CID 113217420

IUPAC1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea
SMILESO=C(NCCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O3/c17-11-2-3-13(12(18)8-11)20-16(21)19-6-5-10-1-4-14-15(7-10)23-9-22-14/h1-4,7-8H,5-6,9H2,(H2,19,20,21)
InChIKeyAYSQWXWRZHKKGL-UHFFFAOYSA-N
MW353.21 g/mol
LogP4.09
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea (PubChem CID 113217420) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea
PubChem CID113217420
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea
SMILESO=C(NCCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H14Cl2N2O3/c17-11-2-3-13(12(18)8-11)20-16(21)19-6-5-10-1-4-14-15(7-10)23-9-22-14/h1-4,7-8H,5-6,9H2,(H2,19,20,21)
InChIKeyAYSQWXWRZHKKGL-UHFFFAOYSA-N
XLogP4.09
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(4-chloro-2-fluorophenyl)oxamide
CID 86996452
1-(1,3-benzodioxol-5-yl)-3-[2-(2,4-dichlorophenyl)ethyl]urea
CID 110372008
1,3-benzodioxol-5-ylmethyl N-(2,4-dichlorophenyl)carbamate
CID 5225250
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-chloro-2-methoxy-5-methylphenyl)urea
CID 113217424
N-[3-[2-(1,3-benzodioxol-5-yl)ethylcarbamoylamino]phenyl]acetamide
CID 113217399
2-(1,3-benzodioxol-5-yl)-N-(2,5-dichlorophenyl)acetamide
CID 41107875
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-pentylurea
CID 47160647
N'-(1,3-benzodioxol-5-yl)-N-[2-(2,4-dichlorophenyl)ethyl]propanediamide
CID 108952650
N-(1,3-benzodioxol-5-ylmethyl)-2,4-dichlorobenzamide
CID 673796
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
1-(2-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 113217527

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea (CID 113217420) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea is O=C(NCCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea?
The InChIKey is AYSQWXWRZHKKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c17-11-2-3-13(12(18)8-11)20-16(21)19-6-5-10-1-4-14-15(7-10)23-9-22-14/h1-4,7-8H,5-6,9H2,(H2,19,20,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea?
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 353.21 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 113217420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).