2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone

C20H22N4O — CID 155949528

IUPAC2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C2CC(C)N(C(=O)Cn3nnc4ccccc43)C2)cc1
InChIInChI=1S/C20H22N4O/c1-14-7-9-16(10-8-14)17-11-15(2)23(12-17)20(25)13-24-19-6-4-3-5-18(19)21-22-24/h3-10,15,17H,11-13H2,1-2H3
InChIKeyZENTVOHEYOEVBQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.14
Rot. Bonds3

About 2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone

2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone (PubChem CID 155949528) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
PubChem CID155949528
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone
SMILESCc1ccc(C2CC(C)N(C(=O)Cn3nnc4ccccc43)C2)cc1
InChIInChI=1S/C20H22N4O/c1-14-7-9-16(10-8-14)17-11-15(2)23(12-17)20(25)13-24-19-6-4-3-5-18(19)21-22-24/h3-10,15,17H,11-13H2,1-2H3
InChIKeyZENTVOHEYOEVBQ-UHFFFAOYSA-N
XLogP3.14
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 ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-1-yl)-1-[(2S)-2-methylpiperidin-1-yl]ethanone
CID 863050
2-(benzotriazol-1-yl)-1-(4-methyl-2-phenylpiperazin-1-yl)ethanone
CID 51266720
2-(benzotriazol-1-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 166227750
2-(benzotriazol-1-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)ethanone
CID 46958886
2-(benzotriazol-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)ethanone
CID 51188925
2-(benzotriazol-1-yl)-1-(4-methyl-3-phenylpiperidin-1-yl)ethanone
CID 166349781
2-(benzotriazol-1-yl)-1-[(2R)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 99865867
2-(benzotriazol-1-yl)-1-[(3R)-3-(6-methylpyrazin-2-yl)piperidin-1-yl]ethanone
CID 124958322
2-(benzotriazol-1-yl)-1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]ethanone
CID 95569415
2-(benzotriazol-1-yl)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 122255465
1-[4-(4-methoxyphenyl)-2-methylpyrrolidin-1-yl]-2-[2-(4-methyl-1,3-thiazol-5-yl)benzimidazol-1-yl]ethanone
CID 146126716
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 154795469

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone (CID 155949528) is 2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone is Cc1ccc(C2CC(C)N(C(=O)Cn3nnc4ccccc43)C2)cc1.
What is the InChIKey of 2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is ZENTVOHEYOEVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-14-7-9-16(10-8-14)17-11-15(2)23(12-17)20(25)13-24-19-6-4-3-5-18(19)21-22-24/h3-10,15,17H,11-13H2,1-2H3.
What are the key properties of 2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone?
2-(benzotriazol-1-yl)-1-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 334.42 g/mol, XLogP of 3.14, 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-[2-methyl-4-(4-methylphenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 155949528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).