3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide

C17H23N3O4 — CID 108961116

IUPAC3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)C(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C17H23N3O4/c1-17(2,16(23)20-10-8-19(12-21)9-11-20)15(22)18-13-4-6-14(24-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,18,22)
InChIKeyJUKGLROEWCQGKH-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.96
Rot. Bonds5

About 3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide

3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide (PubChem CID 108961116) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
PubChem CID108961116
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Name3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
SMILESCOc1ccc(NC(=O)C(C)(C)C(=O)N2CCN(C=O)CC2)cc1
InChIInChI=1S/C17H23N3O4/c1-17(2,16(23)20-10-8-19(12-21)9-11-20)15(22)18-13-4-6-14(24-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,18,22)
InChIKeyJUKGLROEWCQGKH-UHFFFAOYSA-N
XLogP0.96
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]propanamide
CID 108961127
N-(2,5-dimethoxyphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961122
2-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2-oxoacetamide
CID 108502665
4-[2-(4-methoxyanilino)acetyl]piperazine-1-carbaldehyde
CID 108995990
1-(4-formylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 108974349
methyl 4-[[2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108960803
2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxo-N-phenylpropanamide
CID 108960744
3-(4-acetylpiperazin-1-yl)-N-(3-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108961269
N-(2,6-diethylphenyl)-3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108961095
3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxo-N-(2-propan-2-yloxyphenyl)propanamide
CID 108961120
4-(4-formylpiperazine-1-carbonyl)-N-(4-methoxyphenyl)pyridine-2-carboxamide
CID 109084711
methyl 4-[(2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanoyl)amino]benzoate
CID 108958865

Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of 3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide (CID 108961116) is 3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for 3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for 3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide is COc1ccc(NC(=O)C(C)(C)C(=O)N2CCN(C=O)CC2)cc1.
What is the InChIKey of 3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
The InChIKey is JUKGLROEWCQGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-17(2,16(23)20-10-8-19(12-21)9-11-20)15(22)18-13-4-6-14(24-3)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,18,22).
What are the key properties of 3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide?
3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide has a molecular weight of 333.39 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperazin-1-yl)-N-(4-methoxyphenyl)-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 108961116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).