3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide

C21H25N5O3 — CID 78810198

IUPAC3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESCC(C)C(NC(=O)COc1ccccc1)C(=O)NCCc1nnc2ccccn12
InChIInChI=1S/C21H25N5O3/c1-15(2)20(23-19(27)14-29-16-8-4-3-5-9-16)21(28)22-12-11-18-25-24-17-10-6-7-13-26(17)18/h3-10,13,15,20H,11-12,14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyQVBGSAKAMXXBDB-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.61
Rot. Bonds9

About 3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide

3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (PubChem CID 78810198) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
PubChem CID78810198
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
SMILESCC(C)C(NC(=O)COc1ccccc1)C(=O)NCCc1nnc2ccccn12
InChIInChI=1S/C21H25N5O3/c1-15(2)20(23-19(27)14-29-16-8-4-3-5-9-16)21(28)22-12-11-18-25-24-17-10-6-7-13-26(17)18/h3-10,13,15,20H,11-12,14H2,1-2H3,(H,22,28)(H,23,27)
InChIKeyQVBGSAKAMXXBDB-UHFFFAOYSA-N
XLogP1.61
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide with MolForge

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Related Compounds

(2R)-3-methyl-2-[(2-phenylacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 51923704
2-(4-propan-2-ylphenoxy)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 91947721
2-(methylamino)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 62638996
2-(4-phenylphenoxy)-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]acetamide
CID 91947550
3-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide
CID 24629916
2-(2-butan-2-ylphenoxy)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]acetamide
CID 51314840
2-(4-phenylmethoxyphenoxy)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide
CID 9021061
3-methyl-2-[(2-phenoxyacetyl)amino]-N-(4-pyrrol-1-ylphenyl)butanamide
CID 167966694
3-phenoxy-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]propanamide
CID 91947680
4-ethoxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 17475495
2-(4-tert-butylphenoxy)-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 23474335
3-amino-2-methoxy-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]propanamide
CID 106112421

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The IUPAC name of 3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide (CID 78810198) is 3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide.
What is the SMILES notation for 3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The canonical SMILES for 3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is CC(C)C(NC(=O)COc1ccccc1)C(=O)NCCc1nnc2ccccn12.
What is the InChIKey of 3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
The InChIKey is QVBGSAKAMXXBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-15(2)20(23-19(27)14-29-16-8-4-3-5-9-16)21(28)22-12-11-18-25-24-17-10-6-7-13-26(17)18/h3-10,13,15,20H,11-12,14H2,1-2H3,(H,22,28)(H,23,27).
What are the key properties of 3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide?
3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide has a molecular weight of 395.46 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(2-phenoxyacetyl)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]butanamide is sourced from PubChem (CID 78810198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).