3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea

C21H26N2O5 — CID 55457019

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc(CCN(C)C(=O)NCc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C21H26N2O5/c1-23(9-8-15-4-6-17(25-2)19(12-15)26-3)21(24)22-14-16-5-7-18-20(13-16)28-11-10-27-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,24)
InChIKeyNSPRVPSYUFMDOZ-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.86
Rot. Bonds7

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

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea (PubChem CID 55457019) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
PubChem CID55457019
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
SMILESCOc1ccc(CCN(C)C(=O)NCc2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C21H26N2O5/c1-23(9-8-15-4-6-17(25-2)19(12-15)26-3)21(24)22-14-16-5-7-18-20(13-16)28-11-10-27-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,24)
InChIKeyNSPRVPSYUFMDOZ-UHFFFAOYSA-N
XLogP2.86
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea with MolForge

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38156799
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8887738
N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-dimethoxyphenyl)propanamide
CID 2640900
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 113197919
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylmorpholine-4-carboxamide
CID 658810
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2R)-2-hydroxy-3-methoxypropyl]-1-methylurea
CID 95133675
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[(2-methoxyphenyl)methyl]-1-methylurea
CID 38149909
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 113216793
3-(1,3-benzodioxol-5-ylmethyl)-1-[3-(dimethylamino)propyl]-1-methylurea
CID 75444531
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(dimethylsulfamoyl)ethyl]-1-methylurea
CID 122560234

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea (CID 55457019) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea is COc1ccc(CCN(C)C(=O)NCc2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea?
The InChIKey is NSPRVPSYUFMDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-23(9-8-15-4-6-17(25-2)19(12-15)26-3)21(24)22-14-16-5-7-18-20(13-16)28-11-10-27-18/h4-7,12-13H,8-11,14H2,1-3H3,(H,22,24).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea has a molecular weight of 386.45 g/mol, XLogP of 2.86, 7 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-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea is sourced from PubChem (CID 55457019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).