2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone

C17H31N5O — CID 146144520

IUPAC2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone
SMILESCC(C)(C)NC(C)(C)c1cn(CC(=O)N2CCCC2(C)C)nn1
InChIInChI=1S/C17H31N5O/c1-15(2,3)19-17(6,7)13-11-21(20-18-13)12-14(23)22-10-8-9-16(22,4)5/h11,19H,8-10,12H2,1-7H3
InChIKeyKWLZZABSKUDYFS-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.30
Rot. Bonds4

About 2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone

2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone (PubChem CID 146144520) has the molecular formula C17H31N5O and a molecular weight of 321.47 g/mol. Its IUPAC name is 2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone
PubChem CID146144520
Molecular FormulaC17H31N5O
Molecular Weight321.47 g/mol
Exact Mass321.25
IUPAC Name2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone
SMILESCC(C)(C)NC(C)(C)c1cn(CC(=O)N2CCCC2(C)C)nn1
InChIInChI=1S/C17H31N5O/c1-15(2,3)19-17(6,7)13-11-21(20-18-13)12-14(23)22-10-8-9-16(22,4)5/h11,19H,8-10,12H2,1-7H3
InChIKeyKWLZZABSKUDYFS-UHFFFAOYSA-N
XLogP2.30
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone (CID 146144520) is 2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone is CC(C)(C)NC(C)(C)c1cn(CC(=O)N2CCCC2(C)C)nn1.
What is the InChIKey of 2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone?
The InChIKey is KWLZZABSKUDYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O/c1-15(2,3)19-17(6,7)13-11-21(20-18-13)12-14(23)22-10-8-9-16(22,4)5/h11,19H,8-10,12H2,1-7H3.
What are the key properties of 2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone?
2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone has a molecular weight of 321.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(tert-butylamino)propan-2-yl]triazol-1-yl]-1-(2,2-dimethylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 146144520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).