3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide

C21H26N4O4 — CID 113026085

IUPAC3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(N3CCN(C=O)CC3)cn2)cc1OC
InChIInChI=1S/C21H26N4O4/c1-28-18-6-3-16(13-19(18)29-2)4-8-21(27)23-20-7-5-17(14-22-20)25-11-9-24(15-26)10-12-25/h3,5-7,13-15H,4,8-12H2,1-2H3,(H,22,23,27)
InChIKeyADXRFBXIOPLDMR-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.95
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide

3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide (PubChem CID 113026085) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide
PubChem CID113026085
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide
SMILESCOc1ccc(CCC(=O)Nc2ccc(N3CCN(C=O)CC3)cn2)cc1OC
InChIInChI=1S/C21H26N4O4/c1-28-18-6-3-16(13-19(18)29-2)4-8-21(27)23-20-7-5-17(14-22-20)25-11-9-24(15-26)10-12-25/h3,5-7,13-15H,4,8-12H2,1-2H3,(H,22,23,27)
InChIKeyADXRFBXIOPLDMR-UHFFFAOYSA-N
XLogP1.95
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-(5-pyrrolidin-1-yl-2-pyridinyl)propanamide
CID 32946707
3-(4-ethylphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]propanamide
CID 110604577
2-(3,4-dimethoxyphenyl)-N-[5-(4-methylpiperidin-1-yl)-2-pyridinyl]acetamide
CID 113024851
4-[6-[(3,4-dimethoxyphenyl)methylamino]pyridine-3-carbonyl]piperazine-1-carbaldehyde
CID 109155000
N-[(3,4-dimethoxyphenyl)methyl]-5-(4-formylpiperazin-1-yl)pyridine-3-carboxamide
CID 109230902
N-[6-(tert-butylamino)-3-pyridinyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113014809
3-(4-methylphenyl)-N-(5-piperazin-1-yl-2-pyridinyl)propanamide
CID 119494095
N-[5-(4-formylpiperazin-1-yl)-2-methoxyphenyl]-3-phenoxypropanamide
CID 110428691
3-(3,4-dimethoxyphenyl)-N-[5-(3-methylanilino)-2-pyridinyl]propanamide
CID 113031455
N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]-2-methylbenzamide
CID 113026048
N-[6-(tert-butylamino)pyridazin-3-yl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113044288
3-(3,4-dimethoxyphenyl)-N-[6-(propan-2-ylamino)pyridazin-3-yl]propanamide
CID 113037967

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide (CID 113026085) is 3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide is COc1ccc(CCC(=O)Nc2ccc(N3CCN(C=O)CC3)cn2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide?
The InChIKey is ADXRFBXIOPLDMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-28-18-6-3-16(13-19(18)29-2)4-8-21(27)23-20-7-5-17(14-22-20)25-11-9-24(15-26)10-12-25/h3,5-7,13-15H,4,8-12H2,1-2H3,(H,22,23,27).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide?
3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide has a molecular weight of 398.46 g/mol, XLogP of 1.95, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[5-(4-formylpiperazin-1-yl)-2-pyridinyl]propanamide is sourced from PubChem (CID 113026085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).