3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea

C19H22N2O5 — CID 138998359

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
SMILESCOc1ccc(OCCN(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H22N2O5/c1-21(9-10-24-16-6-4-15(23-2)5-7-16)19(22)20-14-3-8-17-18(13-14)26-12-11-25-17/h3-8,13H,9-12H2,1-2H3,(H,20,22)
InChIKeyVXRPSOMHYOJDFC-UHFFFAOYSA-N
MW358.39 g/mol
LogP3.01
Rot. Bonds6

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea (PubChem CID 138998359) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
PubChem CID138998359
Molecular FormulaC19H22N2O5
Molecular Weight358.39 g/mol
Exact Mass358.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
SMILESCOc1ccc(OCCN(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H22N2O5/c1-21(9-10-24-16-6-4-15(23-2)5-7-16)19(22)20-14-3-8-17-18(13-14)26-12-11-25-17/h3-8,13H,9-12H2,1-2H3,(H,20,22)
InChIKeyVXRPSOMHYOJDFC-UHFFFAOYSA-N
XLogP3.01
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenoxy)acetamide
CID 732521
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxyphenyl)-1-methylurea
CID 51328279
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
CID 30937905
3-(3-chloro-4-methylphenyl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea
CID 24528891
3-[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(methyl)amino]propanoic acid
CID 61185392
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(4-methoxyphenoxy)acetamide
CID 17439785
1-[2-(4-fluorophenoxy)ethyl]-1-methyl-3-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylurea
CID 55695808
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
N-[2-(4-methoxyphenoxy)ethyl]-N-methylmorpholine-4-carboxamide
CID 136542154
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]thiourea
CID 100580045
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 17375546

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea (CID 138998359) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea is COc1ccc(OCCN(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea?
The InChIKey is VXRPSOMHYOJDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-21(9-10-24-16-6-4-15(23-2)5-7-16)19(22)20-14-3-8-17-18(13-14)26-12-11-25-17/h3-8,13H,9-12H2,1-2H3,(H,20,22).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea has a molecular weight of 358.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[2-(4-methoxyphenoxy)ethyl]-1-methylurea is sourced from PubChem (CID 138998359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).