1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea

C24H20N2O3 — CID 112825404

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea
SMILESO=C(NCc1ccc2c(c1)OCCO2)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C24H20N2O3/c27-24(25-17-20-11-12-22-23(16-20)29-14-13-28-22)26-21-8-4-7-19(15-21)10-9-18-5-2-1-3-6-18/h1-8,11-12,15-16H,13-14,17H2,(H2,25,26,27)
InChIKeyMMZKNLZZRYNRPY-UHFFFAOYSA-N
MW384.44 g/mol
LogP4.18
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112825404) has the molecular formula C24H20N2O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112825404
Molecular FormulaC24H20N2O3
Molecular Weight384.44 g/mol
Exact Mass384.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea
SMILESO=C(NCc1ccc2c(c1)OCCO2)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C24H20N2O3/c27-24(25-17-20-11-12-22-23(16-20)29-14-13-28-22)26-21-8-4-7-19(15-21)10-9-18-5-2-1-3-6-18/h1-8,11-12,15-16H,13-14,17H2,(H2,25,26,27)
InChIKeyMMZKNLZZRYNRPY-UHFFFAOYSA-N
XLogP4.18
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
[3-(1,3-benzodioxol-5-ylmethylcarbamoylamino)phenyl] thiohypochlorite
CID 142259772
1-(2-chlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)urea
CID 51168557
methyl 3-[2-[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]phenyl]ethynyl]benzoate
CID 18286467
1-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825472
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(propan-2-ylcarbamoylamino)benzamide
CID 46430226
1-(3-bromophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]urea
CID 113217528
1-N-(1,3-benzodioxol-5-ylmethyl)-1-N'-(3-cyanophenyl)cyclopropane-1,1-dicarboxamide
CID 108976489
N-[2-oxo-2-[3-(2-phenylethynyl)anilino]ethyl]-1,3-benzodioxole-5-carboxamide
CID 25480843
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
1-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyrazol-1-ylphenyl)urea
CID 51116793

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea (CID 112825404) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea is O=C(NCc1ccc2c(c1)OCCO2)Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is MMZKNLZZRYNRPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O3/c27-24(25-17-20-11-12-22-23(16-20)29-14-13-28-22)26-21-8-4-7-19(15-21)10-9-18-5-2-1-3-6-18/h1-8,11-12,15-16H,13-14,17H2,(H2,25,26,27).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea?
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 384.44 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112825404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).