N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide

C21H26N4O4 — CID 108949886

IUPACN-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESCOc1ccc(CNC(=O)CC(=O)N2CCN(c3ccccn3)CC2)cc1OC
InChIInChI=1S/C21H26N4O4/c1-28-17-7-6-16(13-18(17)29-2)15-23-20(26)14-21(27)25-11-9-24(10-12-25)19-5-3-4-8-22-19/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,26)
InChIKeyTVCINYDDRLYURJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.45
Rot. Bonds7

About N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide

N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide (PubChem CID 108949886) has the molecular formula C21H26N4O4 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
PubChem CID108949886
Molecular FormulaC21H26N4O4
Molecular Weight398.46 g/mol
Exact Mass398.20
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
SMILESCOc1ccc(CNC(=O)CC(=O)N2CCN(c3ccccn3)CC2)cc1OC
InChIInChI=1S/C21H26N4O4/c1-28-17-7-6-16(13-18(17)29-2)15-23-20(26)14-21(27)25-11-9-24(10-12-25)19-5-3-4-8-22-19/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,26)
InChIKeyTVCINYDDRLYURJ-UHFFFAOYSA-N
XLogP1.45
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944709
2-(2-methoxy-4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 18104765
2-[(3,4-dimethoxyphenyl)methylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 109003047
N-butyl-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108941420
2-(2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 762691
N-(3-methoxyphenyl)-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 108950907
2-(2-methoxy-4,5-dimethylphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767938
N-[(2-methoxyphenoxy)methyl]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 108892372
2-(5-chloro-2-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 110767256
2-(5,6-dimethoxy-2-methyl-1H-indol-3-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 12746862
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111182746

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide (CID 108949886) is N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide is COc1ccc(CNC(=O)CC(=O)N2CCN(c3ccccn3)CC2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
The InChIKey is TVCINYDDRLYURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4/c1-28-17-7-6-16(13-18(17)29-2)15-23-20(26)14-21(27)25-11-9-24(10-12-25)19-5-3-4-8-22-19/h3-8,13H,9-12,14-15H2,1-2H3,(H,23,26).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide?
N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide has a molecular weight of 398.46 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108949886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).