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

C22H28N4O3 — CID 108963536

IUPAC3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc(N2CCN(C(=O)C(C)(C)C(=O)NCc3cccnc3)CC2)cc1
InChIInChI=1S/C22H28N4O3/c1-22(2,20(27)24-16-17-5-4-10-23-15-17)21(28)26-13-11-25(12-14-26)18-6-8-19(29-3)9-7-18/h4-10,15H,11-14,16H2,1-3H3,(H,24,27)
InChIKeyHLEUPQDFUCQHBR-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.08
Rot. Bonds6

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

3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 108963536) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

Compound Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
PubChem CID108963536
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
SMILESCOc1ccc(N2CCN(C(=O)C(C)(C)C(=O)NCc3cccnc3)CC2)cc1
InChIInChI=1S/C22H28N4O3/c1-22(2,20(27)24-16-17-5-4-10-23-15-17)21(28)26-13-11-25(12-14-26)18-6-8-19(29-3)9-7-18/h4-10,15H,11-14,16H2,1-3H3,(H,24,27)
InChIKeyHLEUPQDFUCQHBR-UHFFFAOYSA-N
XLogP2.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46162299
3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-propylpropanamide
CID 108957060
2,2-dimethyl-3-oxo-3-(4-phenylpiperazin-1-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 108963654
3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108963516
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108963508
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-2-oxo-2-pyridin-3-ylacetamide
CID 113097945
4-(2,4-dimethoxyphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108600
4-[4-(4-methylpiperidin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108615
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 9045580
N-[(4-methoxyphenyl)methyl]-N'-[(2R)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 40773843

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide?
The IUPAC name of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide (CID 108963536) is 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide.
What is the SMILES notation for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide?
The canonical SMILES for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide is COc1ccc(N2CCN(C(=O)C(C)(C)C(=O)NCc3cccnc3)CC2)cc1.
What is the InChIKey of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide?
The InChIKey is HLEUPQDFUCQHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-22(2,20(27)24-16-17-5-4-10-23-15-17)21(28)26-13-11-25(12-14-26)18-6-8-19(29-3)9-7-18/h4-10,15H,11-14,16H2,1-3H3,(H,24,27).
What are the key properties of 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide?
3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 396.49 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 108963536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).