[(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone

C21H27N5O2 — CID 167770268

IUPAC[(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone
SMILESCCc1ccccc1C(=O)N1CCN(C(=O)C2CC(n3ccnn3)C2)[C@H](C)C1
InChIInChI=1S/C21H27N5O2/c1-3-16-6-4-5-7-19(16)21(28)24-10-11-25(15(2)14-24)20(27)17-12-18(13-17)26-9-8-22-23-26/h4-9,15,17-18H,3,10-14H2,1-2H3/t15-,17?,18?/m1/s1
InChIKeyFZIYSPBLJIQAAI-FAEJEUNOSA-N
MW381.48 g/mol
LogP2.16
Rot. Bonds4

About [(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone

[(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone (PubChem CID 167770268) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is [(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone.

Molecular Properties

Compound Name[(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone
PubChem CID167770268
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name[(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone
SMILESCCc1ccccc1C(=O)N1CCN(C(=O)C2CC(n3ccnn3)C2)[C@H](C)C1
InChIInChI=1S/C21H27N5O2/c1-3-16-6-4-5-7-19(16)21(28)24-10-11-25(15(2)14-24)20(27)17-12-18(13-17)26-9-8-22-23-26/h4-9,15,17-18H,3,10-14H2,1-2H3/t15-,17?,18?/m1/s1
InChIKeyFZIYSPBLJIQAAI-FAEJEUNOSA-N
XLogP2.16
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-ethylphenyl)-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methanone
CID 84596796
[(3S,4S)-3,4-dihydroxypiperidin-1-yl]-(2-ethylphenyl)methanone
CID 56887256
2-(2-chlorophenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]ethanone
CID 121154697
(4-ethyl-3-methylpiperazin-1-yl)-(2-hydroxyphenyl)methanone
CID 63620718
pyridin-4-yl-[3-(triazol-1-yl)pyrrolidin-1-yl]methanone
CID 121150784
(2-ethylphenyl)-[(4Z)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500832
(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703438
(2S)-2-phenyl-1-[3-(triazol-1-yl)azetidin-1-yl]butan-1-one
CID 129352862
[(3R)-4-benzyl-3-methylpiperazin-1-yl]-[2-(methylamino)-3-pyridinyl]methanone
CID 170939364
3-(2-ethoxyphenyl)-1-[3-(triazol-1-yl)azetidin-1-yl]propan-1-one
CID 121154758
(4-ethyl-3-methylpiperazin-1-yl)-(2-iodo-3-methylphenyl)methanone
CID 103846837
1-(2-benzylbenzoyl)piperidine-3-carboxylic acid
CID 45429245

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone?
The IUPAC name of [(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone (CID 167770268) is [(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone.
What is the SMILES notation for [(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone?
The canonical SMILES for [(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone is CCc1ccccc1C(=O)N1CCN(C(=O)C2CC(n3ccnn3)C2)[C@H](C)C1.
What is the InChIKey of [(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone?
The InChIKey is FZIYSPBLJIQAAI-FAEJEUNOSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-3-16-6-4-5-7-19(16)21(28)24-10-11-25(15(2)14-24)20(27)17-12-18(13-17)26-9-8-22-23-26/h4-9,15,17-18H,3,10-14H2,1-2H3/t15-,17?,18?/m1/s1.
What are the key properties of [(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone?
[(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone has a molecular weight of 381.48 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-(2-ethylbenzoyl)-2-methylpiperazin-1-yl]-[3-(triazol-1-yl)cyclobutyl]methanone is sourced from PubChem (CID 167770268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).