1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one

C22H37N3O2 — CID 110313604

IUPAC1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(C(=O)N2CC(C)N(CCN(C)C)C(C)C2)C(C)C)cc1
InChIInChI=1S/C22H37N3O2/c1-16(2)21(19-8-10-20(27-7)11-9-19)22(26)24-14-17(3)25(18(4)15-24)13-12-23(5)6/h8-11,16-18,21H,12-15H2,1-7H3
InChIKeyPIIZHQMETXUEQQ-UHFFFAOYSA-N
MW375.56 g/mol
LogP2.92
Rot. Bonds7

About 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one

1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one (PubChem CID 110313604) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one
PubChem CID110313604
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one
SMILESCOc1ccc(C(C(=O)N2CC(C)N(CCN(C)C)C(C)C2)C(C)C)cc1
InChIInChI=1S/C22H37N3O2/c1-16(2)21(19-8-10-20(27-7)11-9-19)22(26)24-14-17(3)25(18(4)15-24)13-12-23(5)6/h8-11,16-18,21H,12-15H2,1-7H3
InChIKeyPIIZHQMETXUEQQ-UHFFFAOYSA-N
XLogP2.92
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 110308540
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-methylpropan-1-one
CID 110290314
2-(4-methoxyphenyl)-3-methyl-1-pyrrolidin-1-ylbutan-1-one
CID 110316903
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 110308401
(3,4-dimethoxyphenyl)-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]methanone
CID 110290343
(3,6-dichloro-2-methoxyphenyl)-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]methanone
CID 110290386
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one
CID 110354469
2-(4-methoxyphenyl)-3-methyl-1-[4-(1,3-thiazol-2-yl)piperidin-1-yl]butan-1-one
CID 110313553
ethyl 2-(4-methoxyphenyl)-3-methylbutanoate
CID 62395214
1-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-3-methyl-2-(4-methylphenyl)butan-1-one
CID 110407634
N-cyclopentyl-2-(4-methoxyphenyl)-3-methylbutanamide
CID 110316904
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-2-(4-methoxyphenyl)-N,3-dimethylbutanamide
CID 110313652

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one?
The IUPAC name of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one (CID 110313604) is 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one is COc1ccc(C(C(=O)N2CC(C)N(CCN(C)C)C(C)C2)C(C)C)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one?
The InChIKey is PIIZHQMETXUEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-16(2)21(19-8-10-20(27-7)11-9-19)22(26)24-14-17(3)25(18(4)15-24)13-12-23(5)6/h8-11,16-18,21H,12-15H2,1-7H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one?
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one has a molecular weight of 375.56 g/mol, XLogP of 2.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one is sourced from PubChem (CID 110313604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).