2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide

C22H26N4O4 — CID 2113030

IUPAC2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C#N)cc1OCC
InChIInChI=1S/C22H26N4O4/c1-4-29-19-11-10-17(12-20(19)30-5-2)24-21(27)14-26(3)15-22(28)25-18-9-7-6-8-16(18)13-23/h6-12H,4-5,14-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyIBFHNZDUBMGVSG-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.86
Rot. Bonds10

About 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide

2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide (PubChem CID 2113030) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide
PubChem CID2113030
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C#N)cc1OCC
InChIInChI=1S/C22H26N4O4/c1-4-29-19-11-10-17(12-20(19)30-5-2)24-21(27)14-26(3)15-22(28)25-18-9-7-6-8-16(18)13-23/h6-12H,4-5,14-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyIBFHNZDUBMGVSG-UHFFFAOYSA-N
XLogP2.86
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide?
The IUPAC name of 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide (CID 2113030) is 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide.
What is the SMILES notation for 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide?
The canonical SMILES for 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN(C)CC(=O)Nc2ccccc2C#N)cc1OCC.
What is the InChIKey of 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide?
The InChIKey is IBFHNZDUBMGVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-4-29-19-11-10-17(12-20(19)30-5-2)24-21(27)14-26(3)15-22(28)25-18-9-7-6-8-16(18)13-23/h6-12H,4-5,14-15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide?
2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide has a molecular weight of 410.47 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-cyanoanilino)-2-oxoethyl]-methylamino]-N-(3,4-diethoxyphenyl)acetamide is sourced from PubChem (CID 2113030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).