5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide

C22H26N6O4 — CID 3242009

IUPAC5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3C)c2N)cc1OC
InChIInChI=1S/C22H26N6O4/c1-14-6-4-5-7-16(14)25-19(29)13-28-21(23)20(26-27-28)22(30)24-11-10-15-8-9-17(31-2)18(12-15)32-3/h4-9,12H,10-11,13,23H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyUIFGBABCVMYFFP-UHFFFAOYSA-N
MW438.49 g/mol
LogP1.80
Rot. Bonds9

About 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide

5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide (PubChem CID 3242009) has the molecular formula C22H26N6O4 and a molecular weight of 438.49 g/mol. Its IUPAC name is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide
PubChem CID3242009
Molecular FormulaC22H26N6O4
Molecular Weight438.49 g/mol
Exact Mass438.20
IUPAC Name5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide
SMILESCOc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3C)c2N)cc1OC
InChIInChI=1S/C22H26N6O4/c1-14-6-4-5-7-16(14)25-19(29)13-28-21(23)20(26-27-28)22(30)24-11-10-15-8-9-17(31-2)18(12-15)32-3/h4-9,12H,10-11,13,23H2,1-3H3,(H,24,30)(H,25,29)
InChIKeyUIFGBABCVMYFFP-UHFFFAOYSA-N
XLogP1.80
TPSA133.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide (CID 3242009) is 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide is COc1ccc(CCNC(=O)c2nnn(CC(=O)Nc3ccccc3C)c2N)cc1OC.
What is the InChIKey of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
The InChIKey is UIFGBABCVMYFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O4/c1-14-6-4-5-7-16(14)25-19(29)13-28-21(23)20(26-27-28)22(30)24-11-10-15-8-9-17(31-2)18(12-15)32-3/h4-9,12H,10-11,13,23H2,1-3H3,(H,24,30)(H,25,29).
What are the key properties of 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide?
5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide has a molecular weight of 438.49 g/mol, XLogP of 1.80, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[2-(2-methylanilino)-2-oxoethyl]triazole-4-carboxamide is sourced from PubChem (CID 3242009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).