2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

C14H25N5O — CID 106220969

IUPAC2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)Cn2cc(CCCN)nn2)C1
InChIInChI=1S/C14H25N5O/c1-11-6-12(2)8-18(7-11)14(20)10-19-9-13(16-17-19)4-3-5-15/h9,11-12H,3-8,10,15H2,1-2H3
InChIKeyRKHOOLYXVYVHLJ-UHFFFAOYSA-N
MW279.39 g/mol
LogP0.67
Rot. Bonds5

About 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 106220969) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID106220969
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)Cn2cc(CCCN)nn2)C1
InChIInChI=1S/C14H25N5O/c1-11-6-12(2)8-18(7-11)14(20)10-19-9-13(16-17-19)4-3-5-15/h9,11-12H,3-8,10,15H2,1-2H3
InChIKeyRKHOOLYXVYVHLJ-UHFFFAOYSA-N
XLogP0.67
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-aminopropyl)triazol-1-yl]-1-(3-methylpiperidin-1-yl)ethanone
CID 106220762
1-(4-acetylpiperazin-1-yl)-2-[4-(3-aminopropyl)triazol-1-yl]ethanone
CID 106221205
2-[4-(3-aminopropyl)triazol-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 106221300
2-[4-(aminomethyl)triazol-1-yl]-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethanone
CID 113314232
2-[4-(3-aminopropyl)triazol-1-yl]-N-cyclopropyl-N-methylacetamide
CID 106221307
1-[2-[4-(4-aminobutyl)triazol-1-yl]acetyl]pyrrolidin-2-one
CID 106209486
2-[4-(3-aminopropyl)triazol-1-yl]-1-(2,3-dihydroindol-1-yl)ethanone
CID 106221203
2-[4-(4-aminobutyl)triazol-1-yl]-N-methylacetamide
CID 106209353
2-[4-(3-aminopropyl)triazol-1-yl]-N-ethyl-N-methylacetamide
CID 106221459
methyl N-[2-[4-(3-aminopropyl)triazol-1-yl]acetyl]carbamate
CID 106221194
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
CID 106221461

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 106220969) is 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)Cn2cc(CCCN)nn2)C1.
What is the InChIKey of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is RKHOOLYXVYVHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O/c1-11-6-12(2)8-18(7-11)14(20)10-19-9-13(16-17-19)4-3-5-15/h9,11-12H,3-8,10,15H2,1-2H3.
What are the key properties of 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 279.39 g/mol, XLogP of 0.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-aminopropyl)triazol-1-yl]-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 106220969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).