(2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone

C21H32N2O3 — CID 70722230

IUPAC(2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCOC(C)(C)C3)CC2(C)C)cc1
InChIInChI=1S/C21H32N2O3/c1-20(2)15-22(19(24)16-10-13-26-21(3,4)14-16)11-12-23(20)17-6-8-18(25-5)9-7-17/h6-9,16H,10-15H2,1-5H3
InChIKeyZSLUTWQJOVAUQD-UHFFFAOYSA-N
MW360.50 g/mol
LogP3.33
Rot. Bonds3

About (2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone

(2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone (PubChem CID 70722230) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is (2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone
PubChem CID70722230
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name(2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)C3CCOC(C)(C)C3)CC2(C)C)cc1
InChIInChI=1S/C21H32N2O3/c1-20(2)15-22(19(24)16-10-13-26-21(3,4)14-16)11-12-23(20)17-6-8-18(25-5)9-7-17/h6-9,16H,10-15H2,1-5H3
InChIKeyZSLUTWQJOVAUQD-UHFFFAOYSA-N
XLogP3.33
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 70770006
(2S)-2-[[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]amino]butanedioic acid
CID 126432592
[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 70752683
3-[4-(4-methoxyphenyl)-3,3-dimethylpiperazine-1-carbonyl]-4,6-dimethyl-1H-pyridin-2-one
CID 70709388
7-(cyclopropanecarbonyl)-2-(4-methoxyphenyl)-2,7-diazaspiro[4.4]nonan-3-one
CID 131649039
[4-(4-methoxyphenyl)piperazin-1-yl]-(oxan-3-yl)methanone
CID 110856431
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 145134175
[4-[2-[4-[(4-benzylpiperidin-1-yl)methyl]phenoxy]ethyl]piperazin-1-yl]-(2,2-dimethyloxan-4-yl)methanone
CID 45227693
[(4R)-2,2-dimethyloxan-4-yl]-[4-[2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 42451966
[(4S)-2,2-dimethyloxan-4-yl]-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26350411
2-[(2,2-dimethyloxan-4-yl)methylamino]-1-(4-methoxyphenyl)ethanone
CID 13438549
cyclopentyl-[(4S)-4-[(4-methoxyphenyl)methyl]-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 164626454

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone?
The IUPAC name of (2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone (CID 70722230) is (2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone.
What is the SMILES notation for (2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone?
The canonical SMILES for (2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)C3CCOC(C)(C)C3)CC2(C)C)cc1.
What is the InChIKey of (2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone?
The InChIKey is ZSLUTWQJOVAUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-20(2)15-22(19(24)16-10-13-26-21(3,4)14-16)11-12-23(20)17-6-8-18(25-5)9-7-17/h6-9,16H,10-15H2,1-5H3.
What are the key properties of (2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone?
(2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone has a molecular weight of 360.50 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyloxan-4-yl)-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]methanone is sourced from PubChem (CID 70722230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).