3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide

C23H30N4O2 — CID 108963666

IUPAC3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)NCc3ccncc3)CC2)c1C
InChIInChI=1S/C23H30N4O2/c1-17-6-5-7-20(18(17)2)26-12-14-27(15-13-26)22(29)23(3,4)21(28)25-16-19-8-10-24-11-9-19/h5-11H,12-16H2,1-4H3,(H,25,28)
InChIKeyJLFPEOLOQZTFFS-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.69
Rot. Bonds5

About 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide

3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide (PubChem CID 108963666) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
PubChem CID108963666
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)NCc3ccncc3)CC2)c1C
InChIInChI=1S/C23H30N4O2/c1-17-6-5-7-20(18(17)2)26-12-14-27(15-13-26)22(29)23(3,4)21(28)25-16-19-8-10-24-11-9-19/h5-11H,12-16H2,1-4H3,(H,25,28)
InChIKeyJLFPEOLOQZTFFS-UHFFFAOYSA-N
XLogP2.69
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-oxo-3-(4-phenylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 108963654
2,2-dimethyl-3-morpholin-4-yl-3-oxo-N-(pyridin-4-ylmethyl)propanamide
CID 108959832
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
CID 108965460
1-(azepan-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethylpropane-1,3-dione
CID 108965457
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17404196
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108961846
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6469246
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433
2,2-dimethyl-N-[(2-methylphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108961700
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]-N-(pyridin-4-ylmethyl)acetamide
CID 113120598
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide?
The IUPAC name of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide (CID 108963666) is 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide is Cc1cccc(N2CCN(C(=O)C(C)(C)C(=O)NCc3ccncc3)CC2)c1C.
What is the InChIKey of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide?
The InChIKey is JLFPEOLOQZTFFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-17-6-5-7-20(18(17)2)26-12-14-27(15-13-26)22(29)23(3,4)21(28)25-16-19-8-10-24-11-9-19/h5-11H,12-16H2,1-4H3,(H,25,28).
What are the key properties of 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide?
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide has a molecular weight of 394.52 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-4-ylmethyl)propanamide is sourced from PubChem (CID 108963666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).