N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide

C17H23N3O5 — CID 108944709

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1ccc(CNC(=O)CC(=O)N2CCN(C=O)CC2)cc1OC
InChIInChI=1S/C17H23N3O5/c1-24-14-4-3-13(9-15(14)25-2)11-18-16(22)10-17(23)20-7-5-19(12-21)6-8-20/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,18,22)
InChIKeyJLLRVIYHMZKFLI-UHFFFAOYSA-N
MW349.39 g/mol
LogP0.01
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide

N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108944709) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108944709
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1ccc(CNC(=O)CC(=O)N2CCN(C=O)CC2)cc1OC
InChIInChI=1S/C17H23N3O5/c1-24-14-4-3-13(9-15(14)25-2)11-18-16(22)10-17(23)20-7-5-19(12-21)6-8-20/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,18,22)
InChIKeyJLLRVIYHMZKFLI-UHFFFAOYSA-N
XLogP0.01
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 108949887
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108949886
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-formylpiperazin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 109326312
N-(5-chloro-2-methoxyphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944777
N-[(3,4-dimethoxyphenyl)methyl]-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230902
4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109155000
N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylacetamide
CID 2707709
N-[(3,4-dimethoxyphenyl)methyl]piperidine-1-carboxamide
CID 108896757
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methoxyphenoxy)acetamide
CID 7928589
N-[(3,4-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 95483224

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide (CID 108944709) is N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide is COc1ccc(CNC(=O)CC(=O)N2CCN(C=O)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is JLLRVIYHMZKFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-24-14-4-3-13(9-15(14)25-2)11-18-16(22)10-17(23)20-7-5-19(12-21)6-8-20/h3-4,9,12H,5-8,10-11H2,1-2H3,(H,18,22).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 349.39 g/mol, XLogP of 0.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-(4-formylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108944709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).