methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate

C20H22N2O5 — CID 31380061

IUPACmethyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O5/c1-22(12-14-3-8-17-18(11-14)27-10-9-26-17)13-19(23)21-16-6-4-15(5-7-16)20(24)25-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,23)
InChIKeyZNDHETYJBHKQGZ-UHFFFAOYSA-N
MW370.41 g/mol
LogP2.31
Rot. Bonds6

About methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate

methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate (PubChem CID 31380061) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate
PubChem CID31380061
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Namemethyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H22N2O5/c1-22(12-14-3-8-17-18(11-14)27-10-9-26-17)13-19(23)21-16-6-4-15(5-7-16)20(24)25-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,23)
InChIKeyZNDHETYJBHKQGZ-UHFFFAOYSA-N
XLogP2.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)acetamide
CID 31379973
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-phenylacetamide
CID 31380025
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide
CID 8746036
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(3-methoxyphenyl)acetamide
CID 31379931
N-(4-acetylphenyl)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetamide;oxalic acid
CID 17401843
methyl 4-[[2-[(4-chlorophenyl)methyl-methylamino]acetyl]amino]benzoate
CID 9041063
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-N-(2,5-dimethoxyphenyl)acetamide
CID 31379941
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(4-phenoxyphenyl)acetamide
CID 8746165
methyl 4-[[2-[(4-ethoxyphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8799418
methyl 4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]benzoate
CID 27833410
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 9222934
2-[[4-(difluoromethoxy)phenyl]methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2516111

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate (CID 31380061) is methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(C)Cc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate?
The InChIKey is ZNDHETYJBHKQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-22(12-14-3-8-17-18(11-14)27-10-9-26-17)13-19(23)21-16-6-4-15(5-7-16)20(24)25-2/h3-8,11H,9-10,12-13H2,1-2H3,(H,21,23).
What are the key properties of methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate?
methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate has a molecular weight of 370.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 31380061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).