1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

C21H26N2O4 — CID 112972923

IUPAC1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESCC(C)(C)c1ccc(OCCNC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)15-4-7-17(8-5-15)25-11-10-22-20(24)23-16-6-9-18-19(14-16)27-13-12-26-18/h4-9,14H,10-13H2,1-3H3,(H2,22,23,24)
InChIKeyHCZOKBUGVDVAOA-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.96
Rot. Bonds5

About 1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (PubChem CID 112972923) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
PubChem CID112972923
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
SMILESCC(C)(C)c1ccc(OCCNC(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C21H26N2O4/c1-21(2,3)15-4-7-17(8-5-15)25-11-10-22-20(24)23-16-6-9-18-19(14-16)27-13-12-26-18/h4-9,14H,10-13H2,1-3H3,(H2,22,23,24)
InChIKeyHCZOKBUGVDVAOA-UHFFFAOYSA-N
XLogP3.96
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.96
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-(4-tert-butylphenoxy)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24548378
1-(4-tert-butylphenyl)-3-[2-(4-ethylphenoxy)ethyl]urea
CID 112972107
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112975161
1-[3-(4-tert-butylphenoxy)propyl]-3-naphthalen-2-ylurea
CID 108882865
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methoxyphenoxy)ethyl]-2-methylpropanamide
CID 113197929
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-ethoxyphenyl)urea
CID 113217501
1-[2-(4-tert-butylphenoxy)ethyl]-3-(4-cyanophenyl)urea
CID 112972931
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-(2,3-dimethoxyphenoxy)ethyl]urea
CID 112975574
5-[(4-tert-butylphenoxy)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)furan-2-carboxamide
CID 19452355
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-methyl-2-(4-methylphenyl)propyl]urea
CID 113214268
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-3-propylurea
CID 102256223
1-(4-amino-3-chlorophenyl)-3-[3-(4-tert-butylphenoxy)propyl]urea
CID 108882764

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The IUPAC name of 1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea (CID 112972923) is 1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea.
What is the SMILES notation for 1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The canonical SMILES for 1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is CC(C)(C)c1ccc(OCCNC(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
The InChIKey is HCZOKBUGVDVAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(2,3)15-4-7-17(8-5-15)25-11-10-22-20(24)23-16-6-9-18-19(14-16)27-13-12-26-18/h4-9,14H,10-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea?
1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea has a molecular weight of 370.45 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenoxy)ethyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)urea is sourced from PubChem (CID 112972923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).