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

C19H22N2O4 — CID 108880726

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(NC(=O)Nc1ccc2c(c1)OCO2)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C19H22N2O4/c1-12(2)14-4-7-16(8-5-14)25-13(3)20-19(22)21-15-6-9-17-18(10-15)24-11-23-17/h4-10,12-13H,11H2,1-3H3,(H2,20,21,22)
InChIKeyKIMVPLUNILTXML-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.09
Rot. Bonds5

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

1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea (PubChem CID 108880726) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
PubChem CID108880726
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(NC(=O)Nc1ccc2c(c1)OCO2)Oc1ccc(C(C)C)cc1
InChIInChI=1S/C19H22N2O4/c1-12(2)14-4-7-16(8-5-14)25-13(3)20-19(22)21-15-6-9-17-18(10-15)24-11-23-17/h4-10,12-13H,11H2,1-3H3,(H2,20,21,22)
InChIKeyKIMVPLUNILTXML-UHFFFAOYSA-N
XLogP4.09
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108968510
1-(1,3-benzodioxol-5-yl)-3-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519395
1-(1,3-benzodioxol-5-yl)-3-[[(2R)-2-(4-methylphenoxy)propanoyl]amino]urea
CID 27519394
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylsulfonylphenyl)ethyl]urea
CID 42930014
N-(1,3-benzodioxol-5-yl)-2-(4-propan-2-yloxyanilino)acetamide
CID 109009383
(2S)-N-(1,3-benzodioxol-5-yl)-2-(4-bromophenoxy)propanamide
CID 7477288
1-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(3,4-dimethoxyphenyl)urea
CID 26865685
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
1-(1,3-benzodioxol-5-yl)-3-[1-(2-chlorophenyl)ethyl]urea
CID 17182509
2-(1,3-benzodioxol-5-ylcarbamoylamino)-N-ethylpropanamide
CID 47136019
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(4-fluorophenyl)urea
CID 24819117

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea (CID 108880726) is 1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea is CC(NC(=O)Nc1ccc2c(c1)OCO2)Oc1ccc(C(C)C)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is KIMVPLUNILTXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12(2)14-4-7-16(8-5-14)25-13(3)20-19(22)21-15-6-9-17-18(10-15)24-11-23-17/h4-10,12-13H,11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[1-(4-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 342.40 g/mol, XLogP of 4.09, 5 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-[1-(4-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 108880726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).