methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate

C20H18N2O6 — CID 55962401

IUPACmethyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H18N2O6/c1-26-19(24)11-21-20(25)14-3-2-4-15(10-14)22-18(23)8-6-13-5-7-16-17(9-13)28-12-27-16/h2-10H,11-12H2,1H3,(H,21,25)(H,22,23)/b8-6+
InChIKeyHPDGVJVOQLVUHO-SOFGYWHQSA-N
MW382.37 g/mol
LogP1.97
Rot. Bonds6

About methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate

methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate (PubChem CID 55962401) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
PubChem CID55962401
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1
InChIInChI=1S/C20H18N2O6/c1-26-19(24)11-21-20(25)14-3-2-4-15(10-14)22-18(23)8-6-13-5-7-16-17(9-13)28-12-27-16/h2-10H,11-12H2,1H3,(H,21,25)(H,22,23)/b8-6+
InChIKeyHPDGVJVOQLVUHO-SOFGYWHQSA-N
XLogP1.97
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate with MolForge

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Related Compounds

methyl 3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]benzoate
CID 692726
3-[3-(1,3-benzodioxol-5-yl)prop-2-enoylamino]-N-pyridin-2-ylbenzamide
CID 126798212
(E)-3-(1,3-benzodioxol-5-yl)-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 742699
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzamide
CID 75464729
N-[3-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]-1,3-benzodioxole-5-carboxamide
CID 34979188
methyl 2-[[3-[3-(5-phenylthiophen-2-yl)prop-2-enoylamino]benzoyl]amino]acetate
CID 55750390
3-(1,3-benzodioxol-5-yl)-N-(3-morpholin-4-ylphenyl)prop-2-enamide
CID 55978944
3-(1,3-benzodioxol-5-yl)-N-pyridin-3-ylprop-2-enamide
CID 694814
[2-(3-methylanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883533
(Z)-3-(1,3-benzodioxol-5-yl)-N-methoxyprop-2-enamide
CID 94654403
3-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 17218973

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate (CID 55962401) is methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)c1.
What is the InChIKey of methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate?
The InChIKey is HPDGVJVOQLVUHO-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-26-19(24)11-21-20(25)14-3-2-4-15(10-14)22-18(23)8-6-13-5-7-16-17(9-13)28-12-27-16/h2-10H,11-12H2,1H3,(H,21,25)(H,22,23)/b8-6+.
What are the key properties of methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate?
methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate has a molecular weight of 382.37 g/mol, XLogP of 1.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]benzoyl]amino]acetate is sourced from PubChem (CID 55962401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).