1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone

C26H32N2O5 — CID 129460072

IUPAC1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C2(C(=O)N3CCN(C(C)=O)[C@@H](c4ccccc4OC)C3)CCOCC2)cc1
InChIInChI=1S/C26H32N2O5/c1-19(29)28-15-14-27(18-23(28)22-6-4-5-7-24(22)32-3)25(30)26(12-16-33-17-13-26)20-8-10-21(31-2)11-9-20/h4-11,23H,12-18H2,1-3H3/t23-/m1/s1
InChIKeyZQJYGLQPOZWAQG-HSZRJFAPSA-N
MW452.55 g/mol
LogP3.18
Rot. Bonds5

About 1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone

1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 129460072) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID129460072
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1ccc(C2(C(=O)N3CCN(C(C)=O)[C@@H](c4ccccc4OC)C3)CCOCC2)cc1
InChIInChI=1S/C26H32N2O5/c1-19(29)28-15-14-27(18-23(28)22-6-4-5-7-24(22)32-3)25(30)26(12-16-33-17-13-26)20-8-10-21(31-2)11-9-20/h4-11,23H,12-18H2,1-3H3/t23-/m1/s1
InChIKeyZQJYGLQPOZWAQG-HSZRJFAPSA-N
XLogP3.18
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(4-methoxyphenyl)oxan-4-yl]methanone
CID 124998730
1-[(2R)-4-[1-(3-fluorophenyl)cyclopentanecarbonyl]-2-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 124964723
1-[4-[(4-hydroxyoxan-4-yl)methyl]-3-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 110109329
3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide
CID 129458672
[4-(4-methoxyphenyl)oxan-4-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 47718009
[3-(4-methoxyphenyl)-4-methylpiperazin-1-yl]-[4-(3-methylphenyl)oxan-4-yl]methanone
CID 110149470
1-[4-benzoyl-3-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 110109313
[4-(4-methoxyphenyl)oxan-4-yl]-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 129459227
1-[(2S)-4-acetyl-2-(2-methoxyphenyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 124947831
[(2S)-2-[6-(4-methoxyphenoxy)-2-pyridinyl]morpholin-4-yl]-(4-phenyloxan-4-yl)methanone
CID 124961302
1-[3-(2-methoxyphenyl)-4-methylpiperazin-1-yl]ethanone
CID 112507549
4-benzyl-1-[4-(4-methoxyphenyl)oxane-4-carbonyl]-N-methylpiperazine-2-carboxamide
CID 132779506

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone (CID 129460072) is 1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone is COc1ccc(C2(C(=O)N3CCN(C(C)=O)[C@@H](c4ccccc4OC)C3)CCOCC2)cc1.
What is the InChIKey of 1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is ZQJYGLQPOZWAQG-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-19(29)28-15-14-27(18-23(28)22-6-4-5-7-24(22)32-3)25(30)26(12-16-33-17-13-26)20-8-10-21(31-2)11-9-20/h4-11,23H,12-18H2,1-3H3/t23-/m1/s1.
What are the key properties of 1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone?
1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 452.55 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2-methoxyphenyl)-4-[4-(4-methoxyphenyl)oxane-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 129460072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).