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

C19H22N2O4 — CID 112972484

IUPAC1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1cccc(OCCNC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H22N2O4/c1-13(2)14-4-3-5-16(10-14)23-9-8-20-19(22)21-15-6-7-17-18(11-15)25-12-24-17/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,20,21,22)
InChIKeyICOMEIAMFKCYNK-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.74
Rot. Bonds6

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

1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea (PubChem CID 112972484) 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-[2-(3-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
PubChem CID112972484
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1cccc(OCCNC(=O)Nc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C19H22N2O4/c1-13(2)14-4-3-5-16(10-14)23-9-8-20-19(22)21-15-6-7-17-18(11-15)25-12-24-17/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,20,21,22)
InChIKeyICOMEIAMFKCYNK-UHFFFAOYSA-N
XLogP3.74
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-propan-2-ylphenoxy)ethyl]-1,3-benzodioxole-5-carboxamide
CID 113100241
1-[4-(diethylamino)phenyl]-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972476
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
1-(3-acetylphenyl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972467
1-(2,6-dimethylphenyl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972433
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3-chloro-4-methoxyphenyl)urea
CID 112975182
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-(1,3-benzodioxol-5-yl)-3-(2-quinolin-6-yloxyethyl)urea
CID 112975914
1-(1,3-benzodioxol-5-yl)-3-propylurea
CID 58748931
1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972410
N-[3-[3-[(4-propan-2-ylphenyl)carbamoylamino]propoxy]phenyl]acetamide
CID 3810433

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea (CID 112972484) is 1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea is CC(C)c1cccc(OCCNC(=O)Nc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is ICOMEIAMFKCYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-13(2)14-4-3-5-16(10-14)23-9-8-20-19(22)21-15-6-7-17-18(11-15)25-12-24-17/h3-7,10-11,13H,8-9,12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[2-(3-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 342.40 g/mol, XLogP of 3.74, 6 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-[2-(3-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 112972484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).