N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

C16H23N3O4 — CID 108944436

IUPACN-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1ccc(OC)c(NC(=O)CC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H23N3O4/c1-18-6-8-19(9-7-18)16(21)11-15(20)17-13-10-12(22-2)4-5-14(13)23-3/h4-5,10H,6-9,11H2,1-3H3,(H,17,20)
InChIKeyAAKSTOJOEUODIE-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.81
Rot. Bonds5

About N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide

N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108944436) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108944436
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC NameN-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
SMILESCOc1ccc(OC)c(NC(=O)CC(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C16H23N3O4/c1-18-6-8-19(9-7-18)16(21)11-15(20)17-13-10-12(22-2)4-5-14(13)23-3/h4-5,10H,6-9,11H2,1-3H3,(H,17,20)
InChIKeyAAKSTOJOEUODIE-UHFFFAOYSA-N
XLogP0.81
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950355
2-(2,5-dimethoxyanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 28575998
3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
CID 108952160
N-(4-chloro-2-methoxy-5-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944484
3-(4-acetylpiperazin-1-yl)-N-(2,5-dimethoxyphenyl)propanamide
CID 109018366
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
N-(5-chloro-2-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropanamide
CID 108944601
2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(2,5-dimethoxyphenyl)acetamide
CID 35495479
N-(2,5-dimethoxyphenyl)-2-pyrrolidin-1-ylacetamide
CID 8901780
N-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-4-methyl-N-(4-methylphenyl)sulfonylpiperazine-1-carboxamide
CID 16830438
N-(2,5-dimethoxyphenyl)-1-methylpiperidine-4-carboxamide
CID 95968075

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide (CID 108944436) is N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is COc1ccc(OC)c(NC(=O)CC(=O)N2CCN(C)CC2)c1.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is AAKSTOJOEUODIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-18-6-8-19(9-7-18)16(21)11-15(20)17-13-10-12(22-2)4-5-14(13)23-3/h4-5,10H,6-9,11H2,1-3H3,(H,17,20).
What are the key properties of N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide?
N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 321.38 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108944436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).