1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride

C15H29Cl2N5O2 — CID 119880873

IUPAC1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
SMILESCOCCNCC(=O)N1CCCC(Cn2nc(C)nc2C)C1.Cl.Cl
InChIInChI=1S/C15H27N5O2.2ClH/c1-12-17-13(2)20(18-12)11-14-5-4-7-19(10-14)15(21)9-16-6-8-22-3;;/h14,16H,4-11H2,1-3H3;2*1H
InChIKeyHTYYTKIZGMXLQS-UHFFFAOYSA-N
MW382.34 g/mol
LogP1.21
Rot. Bonds7

About 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride

1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride (PubChem CID 119880873) has the molecular formula C15H29Cl2N5O2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
PubChem CID119880873
Molecular FormulaC15H29Cl2N5O2
Molecular Weight382.34 g/mol
Exact Mass381.17
IUPAC Name1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
SMILESCOCCNCC(=O)N1CCCC(Cn2nc(C)nc2C)C1.Cl.Cl
InChIInChI=1S/C15H27N5O2.2ClH/c1-12-17-13(2)20(18-12)11-14-5-4-7-19(10-14)15(21)9-16-6-8-22-3;;/h14,16H,4-11H2,1-3H3;2*1H
InChIKeyHTYYTKIZGMXLQS-UHFFFAOYSA-N
XLogP1.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylpiperidin-1-yl)-2-(2-methoxyethylamino)ethanone
CID 79281481
2-(2-methoxyethylamino)-1-[3-(2-methylpropyl)piperidin-1-yl]ethanone
CID 119807853
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503822
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119880860
[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 126766447
(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95334813
(3S)-N-cyclopentyl-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 124873730
1-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124565090
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119880839
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 112625104
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
CID 127931930
1-[2-(2-methoxyethylamino)acetyl]piperidine-3-carboxamide
CID 78913900

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride?
The IUPAC name of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride (CID 119880873) is 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride?
The canonical SMILES for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride is COCCNCC(=O)N1CCCC(Cn2nc(C)nc2C)C1.Cl.Cl.
What is the InChIKey of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride?
The InChIKey is HTYYTKIZGMXLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2.2ClH/c1-12-17-13(2)20(18-12)11-14-5-4-7-19(10-14)15(21)9-16-6-8-22-3;;/h14,16H,4-11H2,1-3H3;2*1H.
What are the key properties of 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride?
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride has a molecular weight of 382.34 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride is sourced from PubChem (CID 119880873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).