1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea

C21H26N2O5 — CID 113216793

IUPAC1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC(C)(C)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C21H26N2O5/c1-21(2,15-6-8-17-19(12-15)28-10-9-27-17)23-20(24)22-13-14-5-7-16(25-3)18(11-14)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H2,22,23,24)
InChIKeyMYTGAJCEAVUJCS-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.21
Rot. Bonds6

About 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea (PubChem CID 113216793) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea
PubChem CID113216793
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NC(C)(C)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C21H26N2O5/c1-21(2,15-6-8-17-19(12-15)28-10-9-27-17)23-20(24)22-13-14-5-7-16(25-3)18(11-14)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H2,22,23,24)
InChIKeyMYTGAJCEAVUJCS-UHFFFAOYSA-N
XLogP3.21
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea 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
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylpropanamide
CID 113197919
1-benzyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]urea
CID 113216761
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3,4-dimethoxyphenyl)methyl]urea
CID 38210357
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-(pyridin-3-ylmethyl)urea
CID 113216776
1-[2-(1,3-benzodioxol-5-yl)propan-2-yl]-3-[(4-fluorophenyl)methyl]urea
CID 47087356
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-(2-methoxy-5-methylphenyl)urea
CID 113216860
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
CID 55457019
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 113091617
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3,4-dimethoxybenzamide
CID 110780516
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 8887738
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-(4-methoxyphenyl)urea
CID 113216857

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea (CID 113216793) is 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NC(C)(C)c2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
The InChIKey is MYTGAJCEAVUJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-21(2,15-6-8-17-19(12-15)28-10-9-27-17)23-20(24)22-13-14-5-7-16(25-3)18(11-14)26-4/h5-8,11-12H,9-10,13H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea?
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea has a molecular weight of 386.45 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-yl]-3-[(3,4-dimethoxyphenyl)methyl]urea is sourced from PubChem (CID 113216793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).