2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone

C14H18N4O — CID 863050

IUPAC2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C14H18N4O/c1-11-6-4-5-9-17(11)14(19)10-18-13-8-3-2-7-12(13)15-16-18/h2-3,7-8,11H,4-6,9-10H2,1H3/t11-/m0/s1
InChIKeyBQNHMYYVBHVUBL-NSHDSACASA-N
MW258.32 g/mol
LogP1.83
Rot. Bonds2

About 2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone (PubChem CID 863050) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
PubChem CID863050
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCCCN1C(=O)Cn1nnc2ccccc21
InChIInChI=1S/C14H18N4O/c1-11-6-4-5-9-17(11)14(19)10-18-13-8-3-2-7-12(13)15-16-18/h2-3,7-8,11H,4-6,9-10H2,1H3/t11-/m0/s1
InChIKeyBQNHMYYVBHVUBL-NSHDSACASA-N
XLogP1.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-1-yl)-1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
CID 154799821
N-[2-[(2S)-1-[2-(benzotriazol-1-yl)acetyl]piperidin-2-yl]ethyl]methanesulfonamide
CID 92634296
2-(benzotriazol-1-yl)-1-[(2S)-2-benzylpyrrolidin-1-yl]ethanone
CID 94614680
N-[2-[(2R)-1-[2-(benzotriazol-1-yl)acetyl]piperidin-2-yl]ethyl]cyclopentanecarboxamide
CID 92632158
2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569415
2-(benzotriazol-1-yl)-1-cyclohexylethanone
CID 115579305
2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
2-(benzotriazol-1-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 51266720
2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 99865867
2-(benzotriazol-1-yl)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023926
2-(benzotriazol-1-yl)-1-[(2R)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 125023927
2-(benzotriazol-1-yl)-1-[4-[(2S)-1-methylsulfonylpiperidin-2-yl]piperidin-1-yl]ethanone
CID 92632422

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone (CID 863050) is 2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone is C[C@H]1CCCCN1C(=O)Cn1nnc2ccccc21.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
The InChIKey is BQNHMYYVBHVUBL-NSHDSACASA-N. The full InChI is InChI=1S/C14H18N4O/c1-11-6-4-5-9-17(11)14(19)10-18-13-8-3-2-7-12(13)15-16-18/h2-3,7-8,11H,4-6,9-10H2,1H3/t11-/m0/s1.
What are the key properties of 2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone has a molecular weight of 258.32 g/mol, XLogP of 1.83, 2 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-[(2S)-2-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 863050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).