1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine

C21H32N4O — CID 22707947

IUPAC1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine
SMILESCCCCOCCN1CCC(C)(c2cccc(-c3cn[nH]n3)c2)C(C)C1
InChIInChI=1S/C21H32N4O/c1-4-5-12-26-13-11-25-10-9-21(3,17(2)16-25)19-8-6-7-18(14-19)20-15-22-24-23-20/h6-8,14-15,17H,4-5,9-13,16H2,1-3H3,(H,22,23,24)
InChIKeySJLHQNWLDPCLRK-UHFFFAOYSA-N
MW356.51 g/mol
LogP3.89
Rot. Bonds8

About 1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine

1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine (PubChem CID 22707947) has the molecular formula C21H32N4O and a molecular weight of 356.51 g/mol. Its IUPAC name is 1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine.

Molecular Properties

Compound Name1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine
PubChem CID22707947
Molecular FormulaC21H32N4O
Molecular Weight356.51 g/mol
Exact Mass356.26
IUPAC Name1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine
SMILESCCCCOCCN1CCC(C)(c2cccc(-c3cn[nH]n3)c2)C(C)C1
InChIInChI=1S/C21H32N4O/c1-4-5-12-26-13-11-25-10-9-21(3,17(2)16-25)19-8-6-7-18(14-19)20-15-22-24-23-20/h6-8,14-15,17H,4-5,9-13,16H2,1-3H3,(H,22,23,24)
InChIKeySJLHQNWLDPCLRK-UHFFFAOYSA-N
XLogP3.89
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethyl-1-(3-phenoxypropyl)-4-[3-(2H-triazol-4-yl)phenyl]piperidine
CID 22707944
3,4-dimethyl-1-[3-(oxolan-3-yl)propyl]-4-[3-(2H-triazol-4-yl)phenyl]piperidine
CID 22707896
1-hexyl-3,4-dimethyl-4-[3-(1H-pyrazol-4-yl)phenyl]piperidine
CID 22707889
3-[3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidin-1-yl]-1-phenylpropan-1-ol
CID 22707877
1-hexyl-3,4-dimethyl-4-[3-(1H-1,2,4-triazol-5-yl)phenyl]piperidine
CID 22707937
3-[(3R,4R)-3,4-dimethyl-1-pentylpiperidin-4-yl]phenol
CID 10423544
3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine
CID 22707943
3-[(3R,4S)-1-heptyl-3,4-dimethylpiperidin-4-yl]phenol;hydrochloride
CID 18637251
3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline
CID 21356011
3-[(3R,4R)-1-(3-hydroxydecyl)-3,4-dimethylpiperidin-4-yl]benzamide
CID 142836852
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
CID 21355969
2-ethyl-5-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenol
CID 22897408

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine?
The IUPAC name of 1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine (CID 22707947) is 1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine.
What is the SMILES notation for 1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine?
The canonical SMILES for 1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine is CCCCOCCN1CCC(C)(c2cccc(-c3cn[nH]n3)c2)C(C)C1.
What is the InChIKey of 1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine?
The InChIKey is SJLHQNWLDPCLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O/c1-4-5-12-26-13-11-25-10-9-21(3,17(2)16-25)19-8-6-7-18(14-19)20-15-22-24-23-20/h6-8,14-15,17H,4-5,9-13,16H2,1-3H3,(H,22,23,24).
What are the key properties of 1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine?
1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine has a molecular weight of 356.51 g/mol, XLogP of 3.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethyl)-3,4-dimethyl-4-[3-(2H-triazol-4-yl)phenyl]piperidine is sourced from PubChem (CID 22707947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).