1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea

C17H17ClN2O5 — CID 112975182

IUPAC1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCOc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C17H17ClN2O5/c1-22-14-4-2-11(8-13(14)18)20-17(21)19-6-7-23-12-3-5-15-16(9-12)25-10-24-15/h2-5,8-9H,6-7,10H2,1H3,(H2,19,20,21)
InChIKeyHFBJGKZTJQJWEG-UHFFFAOYSA-N
MW364.79 g/mol
LogP3.28
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea (PubChem CID 112975182) has the molecular formula C17H17ClN2O5 and a molecular weight of 364.79 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea
PubChem CID112975182
Molecular FormulaC17H17ClN2O5
Molecular Weight364.79 g/mol
Exact Mass364.08
IUPAC Name1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)NCCOc2ccc3c(c2)OCO3)cc1Cl
InChIInChI=1S/C17H17ClN2O5/c1-22-14-4-2-11(8-13(14)18)20-17(21)19-6-7-23-12-3-5-15-16(9-12)25-10-24-15/h2-5,8-9H,6-7,10H2,1H3,(H2,19,20,21)
InChIKeyHFBJGKZTJQJWEG-UHFFFAOYSA-N
XLogP3.28
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.79
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
1-(1,3-benzodioxol-5-yl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 112971485
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(4-bromo-3-methylphenyl)urea
CID 112975219
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,6-dichlorophenyl)urea
CID 112975228
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2-chloro-4,6-dimethylphenyl)urea
CID 112975181
1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972484
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2,3,4-trimethoxybenzamide
CID 55747447
1-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea
CID 112975914
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,4-dimethylphenyl)urea
CID 112975159
1-(3-chloro-4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901858
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[2-(dimethylamino)propyl]urea
CID 154773996
1-[2-(4-chlorophenoxy)ethyl]-3-(3-ethoxy-4-methoxyphenyl)urea
CID 52642986

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea (CID 112975182) is 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea is COc1ccc(NC(=O)NCCOc2ccc3c(c2)OCO3)cc1Cl.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea?
The InChIKey is HFBJGKZTJQJWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O5/c1-22-14-4-2-11(8-13(14)18)20-17(21)19-6-7-23-12-3-5-15-16(9-12)25-10-24-15/h2-5,8-9H,6-7,10H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea?
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea has a molecular weight of 364.79 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea is sourced from PubChem (CID 112975182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).