1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

C22H23N5O4 — CID 53366290

IUPAC1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)c2C)c(C)c1
InChIInChI=1S/C22H23N5O4/c1-13-4-6-17(14(2)8-13)24-22(29)21-15(3)27(26-25-21)11-20(28)23-10-16-5-7-18-19(9-16)31-12-30-18/h4-9H,10-12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyAIIMBQOQGRFTCI-UHFFFAOYSA-N
MW421.46 g/mol
LogP2.50
Rot. Bonds6

About 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (PubChem CID 53366290) has the molecular formula C22H23N5O4 and a molecular weight of 421.46 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
PubChem CID53366290
Molecular FormulaC22H23N5O4
Molecular Weight421.46 g/mol
Exact Mass421.18
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
SMILESCc1ccc(NC(=O)c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)c2C)c(C)c1
InChIInChI=1S/C22H23N5O4/c1-13-4-6-17(14(2)8-13)24-22(29)21-15(3)27(26-25-21)11-20(28)23-10-16-5-7-18-19(9-16)31-12-30-18/h4-9H,10-12H2,1-3H3,(H,23,28)(H,24,29)
InChIKeyAIIMBQOQGRFTCI-UHFFFAOYSA-N
XLogP2.50
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-bromo-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53366309
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 53366300
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,4-dimethylphenyl)propanediamide
CID 108947199
1-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-N-(2-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 53335184
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylacetamide
CID 9314614
1-[2-(2,4-dimethylanilino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53366045
1-[2-(4-chloroanilino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide
CID 53335047
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109258278
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-5-methyl-N-(2,4,6-trimethylphenyl)triazole-4-carboxamide
CID 53335085
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylphenyl)methylsulfanyl]acetamide
CID 2812444
N-(1,3-benzodioxol-5-ylmethyl)-3-[2-[(2,4-dimethylphenyl)carbamoyl-methylamino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 50818760

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide (CID 53366290) is 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is Cc1ccc(NC(=O)c2nnn(CC(=O)NCc3ccc4c(c3)OCO4)c2C)c(C)c1.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is AIIMBQOQGRFTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4/c1-13-4-6-17(14(2)8-13)24-22(29)21-15(3)27(26-25-21)11-20(28)23-10-16-5-7-18-19(9-16)31-12-30-18/h4-9H,10-12H2,1-3H3,(H,23,28)(H,24,29).
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide?
1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 421.46 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(2,4-dimethylphenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 53366290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).