5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole

C21H22N4 — CID 10640185

IUPAC5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole
SMILESC(#Cc1ccc2n[nH]nc2c1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4/c1-2-5-17(6-3-1)15-19-10-13-25(14-11-19)12-4-7-18-8-9-20-21(16-18)23-24-22-20/h1-3,5-6,8-9,16,19H,10-15H2,(H,22,23,24)
InChIKeyAEWQMIPGNFXAOS-UHFFFAOYSA-N
MW330.44 g/mol
LogP3.26
Rot. Bonds3

About 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole

5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole (PubChem CID 10640185) has the molecular formula C21H22N4 and a molecular weight of 330.44 g/mol. Its IUPAC name is 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole.

Molecular Properties

Compound Name5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole
PubChem CID10640185
Molecular FormulaC21H22N4
Molecular Weight330.44 g/mol
Exact Mass330.18
IUPAC Name5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole
SMILESC(#Cc1ccc2n[nH]nc2c1)CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C21H22N4/c1-2-5-17(6-3-1)15-19-10-13-25(14-11-19)12-4-7-18-8-9-20-21(16-18)23-24-22-20/h1-3,5-6,8-9,16,19H,10-15H2,(H,22,23,24)
InChIKeyAEWQMIPGNFXAOS-UHFFFAOYSA-N
XLogP3.26
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-benzylpiperidin-1-yl)but-2-yn-1-ol
CID 18621544
4-(4-benzylpiperidin-1-yl)but-2-yn-1-amine
CID 15329907
[3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine
CID 10759007
3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline
CID 70079958
4-benzyl-1-[4-(4-chlorophenyl)but-3-ynyl]piperidine
CID 10497194
5-[3-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]prop-1-ynyl]-1,3-dihydrobenzimidazol-2-one
CID 10809482
1-benzyl-4-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 151945971
4-benzyl-1-[[4-(4-piperidin-1-ylbut-1-ynyl)phenyl]methyl]piperidine
CID 10172984
4-benzyl-1-(cyclopentylmethyl)piperidine
CID 82089376
2-[(4-benzylpiperidin-1-yl)methyl]-1H-benzimidazole;methane
CID 142062604
(4-benzylpiperidin-1-yl)-phenylmethanone
CID 796596
4-benzyl-1-(2-methylsulfanylethyl)piperidine
CID 112796308

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole?
The IUPAC name of 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole (CID 10640185) is 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole.
What is the SMILES notation for 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole?
The canonical SMILES for 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole is C(#Cc1ccc2n[nH]nc2c1)CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole?
The InChIKey is AEWQMIPGNFXAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4/c1-2-5-17(6-3-1)15-19-10-13-25(14-11-19)12-4-7-18-8-9-20-21(16-18)23-24-22-20/h1-3,5-6,8-9,16,19H,10-15H2,(H,22,23,24).
What are the key properties of 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole?
5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole has a molecular weight of 330.44 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole is sourced from PubChem (CID 10640185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).