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

C21H32N2O3 — CID 45143532

IUPAC2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccccc1C1(CC(=O)N2CCN(C)CC2)CCOC(C)(C)C1
InChIInChI=1S/C21H32N2O3/c1-20(2)16-21(9-14-26-20,17-7-5-6-8-18(17)25-4)15-19(24)23-12-10-22(3)11-13-23/h5-8H,9-16H2,1-4H3
InChIKeyJXFFDHJQVJFXFU-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.69
Rot. Bonds4

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

2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 45143532) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID45143532
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCOc1ccccc1C1(CC(=O)N2CCN(C)CC2)CCOC(C)(C)C1
InChIInChI=1S/C21H32N2O3/c1-20(2)16-21(9-14-26-20,17-7-5-6-8-18(17)25-4)15-19(24)23-12-10-22(3)11-13-23/h5-8H,9-16H2,1-4H3
InChIKeyJXFFDHJQVJFXFU-UHFFFAOYSA-N
XLogP2.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.69
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-phenylpiperazin-1-yl)ethanone
CID 45143533
1-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-4-methylpiperazine;oxalic acid
CID 90485878
2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]acetamide
CID 919628
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-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 1427129
2-[(4R)-4-(4-chlorophenyl)-2,2-dimethyloxan-4-yl]-1-morpholin-4-ylethanone
CID 97266841
N-[2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]-1-phenylmethanimine
CID 15998000
N-benzyl-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]furan-2-carboxamide
CID 40815429
N-[[4-(dimethylamino)phenyl]methyl]-N-[2-[(4S)-4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl]acetamide
CID 1119817
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]pyrrolidine-1-carboxamide
CID 60612311
3-(2,6-dimethoxyphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 100789568

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 45143532) is 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone is COc1ccccc1C1(CC(=O)N2CCN(C)CC2)CCOC(C)(C)C1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is JXFFDHJQVJFXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-20(2)16-21(9-14-26-20,17-7-5-6-8-18(17)25-4)15-19(24)23-12-10-22(3)11-13-23/h5-8H,9-16H2,1-4H3.
What are the key properties of 2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 360.50 g/mol, XLogP of 2.69, 4 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-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 45143532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).