1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione

C22H33N3O3 — CID 108959153

IUPAC1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione
SMILESCOc1ccccc1N1CCN(C(=O)C(C)(C)C(=O)N2CCC(C)CC2)CC1
InChIInChI=1S/C22H33N3O3/c1-17-9-11-24(12-10-17)20(26)22(2,3)21(27)25-15-13-23(14-16-25)18-7-5-6-8-19(18)28-4/h5-8,17H,9-16H2,1-4H3
InChIKeyJWCOGOYVWFTUOC-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.63
Rot. Bonds4

About 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione

1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione (PubChem CID 108959153) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione
PubChem CID108959153
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione
SMILESCOc1ccccc1N1CCN(C(=O)C(C)(C)C(=O)N2CCC(C)CC2)CC1
InChIInChI=1S/C22H33N3O3/c1-17-9-11-24(12-10-17)20(26)22(2,3)21(27)25-15-13-23(14-16-25)18-7-5-6-8-19(18)28-4/h5-8,17H,9-16H2,1-4H3
InChIKeyJWCOGOYVWFTUOC-UHFFFAOYSA-N
XLogP2.63
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 9034002
cyclopentyl-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4084330
2,2,3,3,4,4,5,5,5-nonafluoro-1-[4-(2-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 5075604
3-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-prop-2-enylpropanamide
CID 108957628
2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(4-methylpiperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 42843948
[2-[4-(2-methoxyphenyl)piperazine-1-carbonyl]phenyl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 4116089
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3,3-dimethylbutan-2-one
CID 4122027
5-[4-(2-methoxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 14053707
N-cyclopentyl-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 17452485
4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 56922329
2-cyclopropyl-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylethanone
CID 110413880
2-anilino-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119826557

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
The IUPAC name of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione (CID 108959153) is 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione.
What is the SMILES notation for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
The canonical SMILES for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione is COc1ccccc1N1CCN(C(=O)C(C)(C)C(=O)N2CCC(C)CC2)CC1.
What is the InChIKey of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
The InChIKey is JWCOGOYVWFTUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-17-9-11-24(12-10-17)20(26)22(2,3)21(27)25-15-13-23(14-16-25)18-7-5-6-8-19(18)28-4/h5-8,17H,9-16H2,1-4H3.
What are the key properties of 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione?
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione has a molecular weight of 387.52 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-(4-methylpiperidin-1-yl)propane-1,3-dione is sourced from PubChem (CID 108959153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).