methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate

C17H23N3O4 — CID 113176365

IUPACmethyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)N2CCN(C)CC2)C(C)=O)cc1
InChIInChI=1S/C17H23N3O4/c1-13(21)20(12-16(22)19-10-8-18(2)9-11-19)15-6-4-14(5-7-15)17(23)24-3/h4-7H,8-12H2,1-3H3
InChIKeyGMDGZWWRULGQOF-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.60
Rot. Bonds4

About methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate

methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate (PubChem CID 113176365) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
PubChem CID113176365
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namemethyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CC(=O)N2CCN(C)CC2)C(C)=O)cc1
InChIInChI=1S/C17H23N3O4/c1-13(21)20(12-16(22)19-10-8-18(2)9-11-19)15-6-4-14(5-7-15)17(23)24-3/h4-7H,8-12H2,1-3H3
InChIKeyGMDGZWWRULGQOF-UHFFFAOYSA-N
XLogP0.60
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate 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-[4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]phenyl]acetamide
CID 113175895
N-(4-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113171492
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-methylsulfonylamino]benzoate
CID 113156021
N-(3,4-dimethoxyphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113174831
N-(4-acetylphenyl)-N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113175567
N-(4-acetylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 113175551
N-(4-acetylphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 113130796
N-(4-bromo-3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113178154
ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate
CID 113176246
methyl 4-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 108995454
ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate
CID 113167712
methyl 4-[acetyl-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]amino]benzoate
CID 113176363

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate (CID 113176365) is methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(N(CC(=O)N2CCN(C)CC2)C(C)=O)cc1.
What is the InChIKey of methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
The InChIKey is GMDGZWWRULGQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-13(21)20(12-16(22)19-10-8-18(2)9-11-19)15-6-4-14(5-7-15)17(23)24-3/h4-7H,8-12H2,1-3H3.
What are the key properties of methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate?
methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate has a molecular weight of 333.39 g/mol, XLogP of 0.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 113176365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).