1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione

C22H25FN2O3 — CID 99783454

IUPAC1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione
SMILESCC[C@H]1CN(C(=O)C(=O)c2cc(F)ccc2OC)CCN1Cc1ccccc1
InChIInChI=1S/C22H25FN2O3/c1-3-18-15-25(12-11-24(18)14-16-7-5-4-6-8-16)22(27)21(26)19-13-17(23)9-10-20(19)28-2/h4-10,13,18H,3,11-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyXOXZLKIXINBNQJ-SFHVURJKSA-N
MW384.45 g/mol
LogP3.14
Rot. Bonds6

About 1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione

1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione (PubChem CID 99783454) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione
PubChem CID99783454
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione
SMILESCC[C@H]1CN(C(=O)C(=O)c2cc(F)ccc2OC)CCN1Cc1ccccc1
InChIInChI=1S/C22H25FN2O3/c1-3-18-15-25(12-11-24(18)14-16-7-5-4-6-8-16)22(27)21(26)19-13-17(23)9-10-20(19)28-2/h4-10,13,18H,3,11-12,14-15H2,1-2H3/t18-/m0/s1
InChIKeyXOXZLKIXINBNQJ-SFHVURJKSA-N
XLogP3.14
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione with MolForge

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Related Compounds

3-[(4-benzyl-3-ethylpiperazine-1-carbonyl)amino]propanoic acid
CID 122017912
2-(2-ethylpiperidin-1-yl)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43227563
1-[4-(5-fluoro-2-methoxybenzoyl)piperazin-1-yl]-2-(3-fluorophenyl)ethanone
CID 110804297
1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenyl)ethane-1,2-dione
CID 94285171
2-(4-ethyl-3-methylpiperazin-1-yl)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 63609080
[3-(2-ethylphenoxy)azetidin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 70717345
N-benzyl-1-[[4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]piperidine-2-carboxamide
CID 134801433
4-[[2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 75088591
(4-benzyl-3-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 110657793
1-(5-fluoro-2-methoxyphenyl)-3-phenylprop-2-yn-1-one
CID 11673282
[(3R,5R)-3,5-dimethylpiperazin-1-yl]-(5-fluoro-2-methoxyphenyl)methanone
CID 124590484
N-[(1-benzylpiperidin-2-yl)methyl]-2-methoxybenzamide
CID 47082197

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione (CID 99783454) is 1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione is CC[C@H]1CN(C(=O)C(=O)c2cc(F)ccc2OC)CCN1Cc1ccccc1.
What is the InChIKey of 1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione?
The InChIKey is XOXZLKIXINBNQJ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-3-18-15-25(12-11-24(18)14-16-7-5-4-6-8-16)22(27)21(26)19-13-17(23)9-10-20(19)28-2/h4-10,13,18H,3,11-12,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione?
1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione has a molecular weight of 384.45 g/mol, XLogP of 3.14, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-benzyl-3-ethylpiperazin-1-yl]-2-(5-fluoro-2-methoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 99783454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).