methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate

C19H19N3O5 — CID 9104203

IUPACmethyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H19N3O5/c1-25-16-8-14(19(24)27-3)15(9-17(16)26-2)21-11-18(23)22-13-6-4-12(10-20)5-7-13/h4-9,21H,11H2,1-3H3,(H,22,23)
InChIKeyUSDNPUKOIQDCFF-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.41
Rot. Bonds7

About methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate

methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate (PubChem CID 9104203) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
PubChem CID9104203
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Namemethyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C19H19N3O5/c1-25-16-8-14(19(24)27-3)15(9-17(16)26-2)21-11-18(23)22-13-6-4-12(10-20)5-7-13/h4-9,21H,11H2,1-3H3,(H,22,23)
InChIKeyUSDNPUKOIQDCFF-UHFFFAOYSA-N
XLogP2.41
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 26437501
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 9104065
N-(3-chloro-4-methoxyphenyl)-2-(4-cyanoanilino)acetamide
CID 26437475
methyl 2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 9104092
N-(4-cyanophenyl)-2-(3-methoxyanilino)acetamide
CID 39381074
2-(4-cyanoanilino)-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 86825970
N-(4-cyanophenyl)-2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]acetamide
CID 113002096
2-(4-cyanoanilino)-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]acetamide
CID 26507789
3-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 109040577
2-(4,5-dimethoxy-2-methylanilino)-N-(3,4-dimethoxyphenyl)acetamide
CID 9105356
N'-(3-chloro-4-methoxyphenyl)-N-(4-cyanophenyl)propanediamide
CID 108955433
methyl 2-[[2-(ethylcarbamoylamino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 26526409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate (CID 9104203) is methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NCC(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
The InChIKey is USDNPUKOIQDCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-25-16-8-14(19(24)27-3)15(9-17(16)26-2)21-11-18(23)22-13-6-4-12(10-20)5-7-13/h4-9,21H,11H2,1-3H3,(H,22,23).
What are the key properties of methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate?
methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate has a molecular weight of 369.38 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-cyanoanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 9104203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).