[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C22H22N4O5 — CID 2431002

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C22H22N4O5/c1-15-3-7-17(8-4-15)25-20(28)13-26(2)21(29)14-31-22(30)16-5-9-18(10-6-16)24-19(27)11-12-23/h3-10H,11,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyZCNGINLQLYMHOX-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.10
Rot. Bonds8

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 2431002) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID2431002
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C22H22N4O5/c1-15-3-7-17(8-4-15)25-20(28)13-26(2)21(29)14-31-22(30)16-5-9-18(10-6-16)24-19(27)11-12-23/h3-10H,11,13-14H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyZCNGINLQLYMHOX-UHFFFAOYSA-N
XLogP2.10
TPSA128.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 2431002) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is ZCNGINLQLYMHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-15-3-7-17(8-4-15)25-20(28)13-26(2)21(29)14-31-22(30)16-5-9-18(10-6-16)24-19(27)11-12-23/h3-10H,11,13-14H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 422.44 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 2431002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).