3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide

C16H29N3O3 — CID 108961221

IUPAC3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide
SMILESCC(=O)N1CCN(C(=O)C(C)(C)C(=O)NCCC(C)C)CC1
InChIInChI=1S/C16H29N3O3/c1-12(2)6-7-17-14(21)16(4,5)15(22)19-10-8-18(9-11-19)13(3)20/h12H,6-11H2,1-5H3,(H,17,21)
InChIKeyKITZKVJLPJYWCT-UHFFFAOYSA-N
MW311.43 g/mol
LogP0.87
Rot. Bonds5

About 3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide

3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide (PubChem CID 108961221) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide
PubChem CID108961221
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide
SMILESCC(=O)N1CCN(C(=O)C(C)(C)C(=O)NCCC(C)C)CC1
InChIInChI=1S/C16H29N3O3/c1-12(2)6-7-17-14(21)16(4,5)15(22)19-10-8-18(9-11-19)13(3)20/h12H,6-11H2,1-5H3,(H,17,21)
InChIKeyKITZKVJLPJYWCT-UHFFFAOYSA-N
XLogP0.87
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide
CID 108964802
2-hydroxy-2-methyl-N-(3-methylbutyl)propanamide
CID 104936395
ethyl 4-[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]piperazine-1-carboxylate
CID 108957032
3-(4-acetylpiperazin-1-yl)-N-[2-(3-chlorophenyl)ethyl]-2,2-dimethyl-3-oxopropanamide
CID 108961228
ethyl 4-[[2,2-dimethyl-3-(3-methylbutylamino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108965291
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110977398
N-(4-acetamidophenyl)-2,2-dimethyl-N'-(3-methylbutyl)propanediamide
CID 108966311
N-[3-(dimethylamino)propyl]-2,2-dimethyl-N'-(3-methylbutyl)propanediamide
CID 108960555
3-(azepan-1-yl)-N-[2-(dimethylamino)ethyl]-2,2-dimethyl-3-oxopropanamide
CID 108960243
N-(3-methylbutyl)-2-(piperidin-1-ylamino)propanamide
CID 83015118
2,2-dimethyl-N-(3-methylbutyl)-N'-(2-phenylethyl)propanediamide
CID 108963827
ethane;1-[4-(3-methylbutyl)piperazin-1-yl]ethanone
CID 155574433

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide?
The IUPAC name of 3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide (CID 108961221) is 3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide is CC(=O)N1CCN(C(=O)C(C)(C)C(=O)NCCC(C)C)CC1.
What is the InChIKey of 3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide?
The InChIKey is KITZKVJLPJYWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-12(2)6-7-17-14(21)16(4,5)15(22)19-10-8-18(9-11-19)13(3)20/h12H,6-11H2,1-5H3,(H,17,21).
What are the key properties of 3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide?
3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide has a molecular weight of 311.43 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylbutyl)-3-oxopropanamide is sourced from PubChem (CID 108961221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).