2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone

C20H22N4O — CID 166349781

IUPAC2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2nnc3ccccc32)CC1c1ccccc1
InChIInChI=1S/C20H22N4O/c1-15-11-12-23(13-17(15)16-7-3-2-4-8-16)20(25)14-24-19-10-6-5-9-18(19)21-22-24/h2-10,15,17H,11-14H2,1H3
InChIKeyJWJLCRQFYJGFSB-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.08
Rot. Bonds3

About 2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone

2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone (PubChem CID 166349781) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
PubChem CID166349781
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)Cn2nnc3ccccc32)CC1c1ccccc1
InChIInChI=1S/C20H22N4O/c1-15-11-12-23(13-17(15)16-7-3-2-4-8-16)20(25)14-24-19-10-6-5-9-18(19)21-22-24/h2-10,15,17H,11-14H2,1H3
InChIKeyJWJLCRQFYJGFSB-UHFFFAOYSA-N
XLogP3.08
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469
1-(3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-5-yl)-2-(benzotriazol-1-yl)ethanone
CID 166245049
2-(benzotriazol-1-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 51266720
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23737677
1-[(4S,5S)-4-(4-acetylpiperazin-1-yl)-5-hydroxyazepan-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 110164424
2-(benzotriazol-1-yl)-1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 90587816
(3S)-1-[2-(benzotriazol-1-yl)acetyl]-N-propylpiperidine-3-carboxamide
CID 94366754
2-[4-[2-(benzotriazol-1-yl)acetyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55447071
2-(benzotriazol-1-yl)-1-[(3R)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]ethanone
CID 124958322

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone (CID 166349781) is 2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone is CC1CCN(C(=O)Cn2nnc3ccccc32)CC1c1ccccc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone?
The InChIKey is JWJLCRQFYJGFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-15-11-12-23(13-17(15)16-7-3-2-4-8-16)20(25)14-24-19-10-6-5-9-18(19)21-22-24/h2-10,15,17H,11-14H2,1H3.
What are the key properties of 2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone?
2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone has a molecular weight of 334.42 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone is sourced from PubChem (CID 166349781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).