1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea

C20H24N2O4 — CID 108881604

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
SMILESCc1cccc(C)c1OCCCNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O4/c1-14-5-3-6-15(2)19(14)24-10-4-9-21-20(23)22-12-16-7-8-17-18(11-16)26-13-25-17/h3,5-8,11H,4,9-10,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyROCFQDICKIZPAE-UHFFFAOYSA-N
MW356.42 g/mol
LogP3.30
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea

1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea (PubChem CID 108881604) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
PubChem CID108881604
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
SMILESCc1cccc(C)c1OCCCNC(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H24N2O4/c1-14-5-3-6-15(2)19(14)24-10-4-9-21-20(23)22-12-16-7-8-17-18(11-16)26-13-25-17/h3,5-8,11H,4,9-10,12-13H2,1-2H3,(H2,21,22,23)
InChIKeyROCFQDICKIZPAE-UHFFFAOYSA-N
XLogP3.30
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.30
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

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 38156912
1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-[(3-methylphenyl)methyl]urea
CID 112975114
1-(1,3-benzodioxol-5-ylmethyl)-3-propylurea
CID 17277591
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2-methoxyphenoxy)ethyl]urea
CID 38210421
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea
CID 112975008
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)ethyl]urea
CID 110372033
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-[[(2R)-oxolan-2-yl]methoxy]propyl]urea
CID 38164885
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
1-(1,3-benzodioxol-5-ylmethyl)-3-[(E)-2-(2-methylphenyl)ethenyl]urea
CID 108903510
1-(1,3-benzodioxol-5-ylmethyl)-3-pent-3-ynylurea
CID 75456637
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea
CID 108881829
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(4-fluorophenoxy)propyl]urea
CID 60601729

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea (CID 108881604) is 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea is Cc1cccc(C)c1OCCCNC(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
The InChIKey is ROCFQDICKIZPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14-5-3-6-15(2)19(14)24-10-4-9-21-20(23)22-12-16-7-8-17-18(11-16)26-13-25-17/h3,5-8,11H,4,9-10,12-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea?
1-(1,3-benzodioxol-5-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea has a molecular weight of 356.42 g/mol, XLogP of 3.30, 7 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-ylmethyl)-3-[3-(2,6-dimethylphenoxy)propyl]urea is sourced from PubChem (CID 108881604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).