3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

C22H30N4O — CID 55864955

IUPAC3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCCN(CCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(C)cc1C
InChIInChI=1S/C22H30N4O/c1-4-24(20-9-8-18(2)17-19(20)3)12-10-22(27)26-15-13-25(14-16-26)21-7-5-6-11-23-21/h5-9,11,17H,4,10,12-16H2,1-3H3
InChIKeyAXIRLNWFXGFHMB-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.26
Rot. Bonds6

About 3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one

3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (PubChem CID 55864955) has the molecular formula C22H30N4O and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
PubChem CID55864955
Molecular FormulaC22H30N4O
Molecular Weight366.51 g/mol
Exact Mass366.24
IUPAC Name3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
SMILESCCN(CCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(C)cc1C
InChIInChI=1S/C22H30N4O/c1-4-24(20-9-8-18(2)17-19(20)3)12-10-22(27)26-15-13-25(14-16-26)21-7-5-6-11-23-21/h5-9,11,17H,4,10,12-16H2,1-3H3
InChIKeyAXIRLNWFXGFHMB-UHFFFAOYSA-N
XLogP3.26
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

N-(2-methoxy-5-methylphenyl)-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]acetamide
CID 113129584
1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 18714915
(2,5-dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 925511
3-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 55591126
N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-N-pentylmethanesulfonamide
CID 113141293
N-[2-(dimethylamino)ethyl]-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]acetamide
CID 113117514
N-[2-(dimethylamino)ethyl]-N-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]methanesulfonamide
CID 113138133
3-(3-chloro-4-methylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 17460018
3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 86862469
3,3-dimethyl-1-(4-pyridin-2-ylpiperazin-1-yl)butan-1-one
CID 17217465
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
ethyl 2-methyl-5-(4-methylphenyl)-1-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrrole-3-carboxylate
CID 12004856

Frequently Asked Questions

What is the IUPAC name of 3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one (CID 55864955) is 3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is CCN(CCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(C)cc1C.
What is the InChIKey of 3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
The InChIKey is AXIRLNWFXGFHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O/c1-4-24(20-9-8-18(2)17-19(20)3)12-10-22(27)26-15-13-25(14-16-26)21-7-5-6-11-23-21/h5-9,11,17H,4,10,12-16H2,1-3H3.
What are the key properties of 3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one?
3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one has a molecular weight of 366.51 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-ethyl-2,4-dimethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 55864955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).