1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea

C19H19N3O3 — CID 113216900

IUPAC1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
SMILESCC(C)(NC(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19N3O3/c1-19(2,14-6-7-16-17(11-14)25-9-8-24-16)22-18(23)21-15-5-3-4-13(10-15)12-20/h3-7,10-11H,8-9H2,1-2H3,(H2,21,22,23)
InChIKeySKOBRZOTUNGKPU-UHFFFAOYSA-N
MW337.38 g/mol
LogP3.39
Rot. Bonds3

About 1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea

1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea (PubChem CID 113216900) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
PubChem CID113216900
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
SMILESCC(C)(NC(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19N3O3/c1-19(2,14-6-7-16-17(11-14)25-9-8-24-16)22-18(23)21-15-5-3-4-13(10-15)12-20/h3-7,10-11H,8-9H2,1-2H3,(H2,21,22,23)
InChIKeySKOBRZOTUNGKPU-UHFFFAOYSA-N
XLogP3.39
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216884
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-(4-methoxyphenyl)urea
CID 113216857
1-[2-(4-chlorophenyl)propan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
CID 113216373
1-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)thiourea
CID 53489119
1-(3-cyanophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 43501248
3-[(3-cyanophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65266203
N-(3-cyanophenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentanamide
CID 110374464
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-benzyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216761
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-(4-fluorophenyl)urea
CID 47087353
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8654402
N,N'-bis(3-cyanophenyl)-2,2-dimethylpropanediamide
CID 108970159

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea (CID 113216900) is 1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea is CC(C)(NC(=O)Nc1cccc(C#N)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea?
The InChIKey is SKOBRZOTUNGKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-19(2,14-6-7-16-17(11-14)25-9-8-24-16)22-18(23)21-15-5-3-4-13(10-15)12-20/h3-7,10-11H,8-9H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea?
1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea has a molecular weight of 337.38 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea is sourced from PubChem (CID 113216900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).