methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate

C21H20N2O6 — CID 75490689

IUPACmethyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(NCc2ccc(OC)c(OC)c2)c(=O)c1=O
InChIInChI=1S/C21H20N2O6/c1-27-15-9-8-12(10-16(15)28-2)11-22-17-18(20(25)19(17)24)23-14-7-5-4-6-13(14)21(26)29-3/h4-10,22-23H,11H2,1-3H3
InChIKeyDZCUTAZZYVIUGF-UHFFFAOYSA-N
MW396.40 g/mol
LogP2.44
Rot. Bonds8

About methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate

methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate (PubChem CID 75490689) has the molecular formula C21H20N2O6 and a molecular weight of 396.40 g/mol. Its IUPAC name is methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate
PubChem CID75490689
Molecular FormulaC21H20N2O6
Molecular Weight396.40 g/mol
Exact Mass396.13
IUPAC Namemethyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate
SMILESCOC(=O)c1ccccc1Nc1c(NCc2ccc(OC)c(OC)c2)c(=O)c1=O
InChIInChI=1S/C21H20N2O6/c1-27-15-9-8-12(10-16(15)28-2)11-22-17-18(20(25)19(17)24)23-14-7-5-4-6-13(14)21(26)29-3/h4-10,22-23H,11H2,1-3H3
InChIKeyDZCUTAZZYVIUGF-UHFFFAOYSA-N
XLogP2.44
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dimethoxyphenyl)methylamino]-N-phenylbenzamide
CID 15008953
methyl 2-[[2-[2-(3,4-dimethoxyphenyl)acetyl]oxyacetyl]amino]benzoate
CID 7766660
2-[(3-bromo-4-methoxyphenyl)methylamino]benzoic acid
CID 43774574
2-[2-[(3,4-dimethoxyphenyl)methylamino]phenyl]-2-methylpropanoic acid
CID 110452270
methyl 4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562620
methyl 2-[[6-[(4-methoxyphenyl)methylamino]-2-methylpyrimidin-4-yl]amino]benzoate
CID 112872987
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methoxyaniline
CID 28612218
N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylbenzamide
CID 51143121
methyl 2-[(4-hydroxy-3,5-dimethylphenyl)methylamino]benzoate
CID 43139457
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyanilino)pyridine-3-carboxamide
CID 55394070

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate (CID 75490689) is methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate is COC(=O)c1ccccc1Nc1c(NCc2ccc(OC)c(OC)c2)c(=O)c1=O.
What is the InChIKey of methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate?
The InChIKey is DZCUTAZZYVIUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6/c1-27-15-9-8-12(10-16(15)28-2)11-22-17-18(20(25)19(17)24)23-14-7-5-4-6-13(14)21(26)29-3/h4-10,22-23H,11H2,1-3H3.
What are the key properties of methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate?
methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate has a molecular weight of 396.40 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(3,4-dimethoxyphenyl)methylamino]-3,4-dioxocyclobuten-1-yl]amino]benzoate is sourced from PubChem (CID 75490689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).