2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

C26H34N2O3 — CID 45143533

IUPAC2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccccc1C1(CC(=O)N2CCN(c3ccccc3)CC2)CCOC(C)(C)C1
InChIInChI=1S/C26H34N2O3/c1-25(2)20-26(13-18-31-25,22-11-7-8-12-23(22)30-3)19-24(29)28-16-14-27(15-17-28)21-9-5-4-6-10-21/h4-12H,13-20H2,1-3H3
InChIKeyRQAVSWZXXFJTIA-UHFFFAOYSA-N
MW422.57 g/mol
LogP4.26
Rot. Bonds5

About 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone

2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 45143533) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID45143533
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone
SMILESCOc1ccccc1C1(CC(=O)N2CCN(c3ccccc3)CC2)CCOC(C)(C)C1
InChIInChI=1S/C26H34N2O3/c1-25(2)20-26(13-18-31-25,22-11-7-8-12-23(22)30-3)19-24(29)28-16-14-27(15-17-28)21-9-5-4-6-10-21/h4-12H,13-20H2,1-3H3
InChIKeyRQAVSWZXXFJTIA-UHFFFAOYSA-N
XLogP4.26
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 45143532
2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-N-(3-morpholin-4-ylpropyl)acetamide
CID 45143531
1-[2-[(4R)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]pyrrolidine-2,5-dione
CID 7087291
2-(2-methoxyphenoxy)-1-(4-phenylpiperazin-1-yl)ethanone
CID 823385
2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 1427129
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
(3R)-3-(2-methoxyphenyl)-1-(3-methoxypropyl)-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]pyrrolidine-2,5-dione
CID 26333176
2-(1-hydroxycyclopentyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 111430178
N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 1119817
2-(3-chloro-4-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 110767057
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
2-(2-methoxyphenoxy)-1-[4-(4-pyrrolidin-1-ylphenyl)piperazin-1-yl]ethanone
CID 113078931

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone (CID 45143533) is 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is COc1ccccc1C1(CC(=O)N2CCN(c3ccccc3)CC2)CCOC(C)(C)C1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is RQAVSWZXXFJTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-25(2)20-26(13-18-31-25,22-11-7-8-12-23(22)30-3)19-24(29)28-16-14-27(15-17-28)21-9-5-4-6-10-21/h4-12H,13-20H2,1-3H3.
What are the key properties of 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone?
2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 422.57 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 45143533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).