2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone

C26H26N4O — CID 122651587

IUPAC2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone
SMILESCc1cccc(-c2ccc(C3CCN(C(=O)c4ccc5n[nH]nc5c4)CC3)cc2)c1C
InChIInChI=1S/C26H26N4O/c1-17-4-3-5-23(18(17)2)21-8-6-19(7-9-21)20-12-14-30(15-13-20)26(31)22-10-11-24-25(16-22)28-29-27-24/h3-11,16,20H,12-15H2,1-2H3,(H,27,28,29)
InChIKeyNZANYXDRWJRTCO-UHFFFAOYSA-N
MW410.52 g/mol
LogP5.26
Rot. Bonds3

About 2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone

2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone (PubChem CID 122651587) has the molecular formula C26H26N4O and a molecular weight of 410.52 g/mol. Its IUPAC name is 2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone
PubChem CID122651587
Molecular FormulaC26H26N4O
Molecular Weight410.52 g/mol
Exact Mass410.21
IUPAC Name2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone
SMILESCc1cccc(-c2ccc(C3CCN(C(=O)c4ccc5n[nH]nc5c4)CC3)cc2)c1C
InChIInChI=1S/C26H26N4O/c1-17-4-3-5-23(18(17)2)21-8-6-19(7-9-21)20-12-14-30(15-13-20)26(31)22-10-11-24-25(16-22)28-29-27-24/h3-11,16,20H,12-15H2,1-2H3,(H,27,28,29)
InChIKeyNZANYXDRWJRTCO-UHFFFAOYSA-N
XLogP5.26
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]-(2-phenoxyphenyl)methanone
CID 122651228
2H-benzotriazol-5-yl-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029470
2H-benzotriazol-5-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62371858
2H-benzotriazol-5-yl-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 118789435
(3-ethylphenyl)-(4-phenylpiperidin-1-yl)methanone
CID 90124178
2H-benzotriazol-5-yl-[(3S)-3-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124973256
[(6aS)-5-[4-(4-chlorophenyl)piperidine-1-carbonyl]-1,3,6,6a-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-(2H-benzotriazol-5-yl)methanone
CID 118271032
4-[4-(2,3-dimethylphenyl)phenyl]-1-(2-methylphenyl)sulfanylpiperidine
CID 145176816
2-(4-phenylpiperidine-1-carbonyl)anthracene-9,10-dione
CID 633858
[3-(3-hydroxyoxetan-3-yl)phenyl]-[4-(4-methylphenyl)piperidin-1-yl]methanone
CID 156537068
2H-benzotriazol-5-yl-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 125001721
2H-benzotriazol-5-yl-[4-(1-methylindol-4-yl)oxypiperidin-1-yl]methanone
CID 126951864

Frequently Asked Questions

What is the IUPAC name of 2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of 2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone (CID 122651587) is 2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for 2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for 2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone is Cc1cccc(-c2ccc(C3CCN(C(=O)c4ccc5n[nH]nc5c4)CC3)cc2)c1C.
What is the InChIKey of 2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is NZANYXDRWJRTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O/c1-17-4-3-5-23(18(17)2)21-8-6-19(7-9-21)20-12-14-30(15-13-20)26(31)22-10-11-24-25(16-22)28-29-27-24/h3-11,16,20H,12-15H2,1-2H3,(H,27,28,29).
What are the key properties of 2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone?
2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 410.52 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-benzotriazol-5-yl-[4-[4-(2,3-dimethylphenyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 122651587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).