1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide

C22H28N6O2 — CID 25465538

IUPAC1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCOc1ccc(CN(C)CCn2cc(C(=O)NCc3ccncc3)nn2)c(C)c1C
InChIInChI=1S/C22H28N6O2/c1-16-17(2)21(30-4)6-5-19(16)14-27(3)11-12-28-15-20(25-26-28)22(29)24-13-18-7-9-23-10-8-18/h5-10,15H,11-14H2,1-4H3,(H,24,29)
InChIKeyXOQVGWPADHZYIT-UHFFFAOYSA-N
MW408.51 g/mol
LogP2.36
Rot. Bonds9

About 1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide

1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (PubChem CID 25465538) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is 1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
PubChem CID25465538
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide
SMILESCOc1ccc(CN(C)CCn2cc(C(=O)NCc3ccncc3)nn2)c(C)c1C
InChIInChI=1S/C22H28N6O2/c1-16-17(2)21(30-4)6-5-19(16)14-27(3)11-12-28-15-20(25-26-28)22(29)24-13-18-7-9-23-10-8-18/h5-10,15H,11-14H2,1-4H3,(H,24,29)
InChIKeyXOQVGWPADHZYIT-UHFFFAOYSA-N
XLogP2.36
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-[methyl(pyridin-4-ylmethyl)amino]ethyl]triazole-4-carboxylic acid
CID 43564382
4-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]butan-2-one
CID 115235817
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295
1-[2-[(2-chlorophenyl)methyl-methylamino]ethyl]triazole-4-carbohydrazide
CID 63578074
methyl 2-amino-3-[4-[(4-methoxyphenyl)methylcarbamoyl]triazol-1-yl]propanoate
CID 175662114
N-[3-(dimethylamino)propyl]-2-(4-methoxy-2,3-dimethylphenyl)acetamide
CID 110769641
1-[(4-chlorophenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]triazole-4-carboxamide
CID 25458811
1-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-N-[(2-fluorophenyl)methyl]triazole-4-carboxamide
CID 26326355
2-(4-methoxy-2,3,5-trimethylphenyl)-N-(pyridin-4-ylmethyl)acetamide
CID 110769367
6-(2,5-dimethoxyanilino)-2-methyl-N-(pyridin-4-ylmethyl)pyrimidine-4-carboxamide
CID 109371405
2-N-[(4-methoxyphenyl)methyl]-6-N-(pyridin-4-ylmethyl)pyridine-2,6-dicarboxamide
CID 109098007
2-(2,4-dimethoxy-3-methylphenyl)-N-methyl-N-(2-pyridin-4-ylethyl)acetamide
CID 110769825

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide (CID 25465538) is 1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is COc1ccc(CN(C)CCn2cc(C(=O)NCc3ccncc3)nn2)c(C)c1C.
What is the InChIKey of 1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
The InChIKey is XOQVGWPADHZYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-16-17(2)21(30-4)6-5-19(16)14-27(3)11-12-28-15-20(25-26-28)22(29)24-13-18-7-9-23-10-8-18/h5-10,15H,11-14H2,1-4H3,(H,24,29).
What are the key properties of 1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide?
1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide has a molecular weight of 408.51 g/mol, XLogP of 2.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-methoxy-2,3-dimethylphenyl)methyl-methylamino]ethyl]-N-(pyridin-4-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 25465538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).