methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate

C17H23N3O4 — CID 109018375

IUPACmethyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCN1CCN(C(C)=O)CC1
InChIInChI=1S/C17H23N3O4/c1-13(21)20-11-9-19(10-12-20)8-7-16(22)18-15-6-4-3-5-14(15)17(23)24-2/h3-6H,7-12H2,1-2H3,(H,18,22)
InChIKeyYCKBSNWUHCVKCY-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.97
Rot. Bonds5

About methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate

methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate (PubChem CID 109018375) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate
PubChem CID109018375
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namemethyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CCN1CCN(C(C)=O)CC1
InChIInChI=1S/C17H23N3O4/c1-13(21)20-11-9-19(10-12-20)8-7-16(22)18-15-6-4-3-5-14(15)17(23)24-2/h3-6H,7-12H2,1-2H3,(H,18,22)
InChIKeyYCKBSNWUHCVKCY-UHFFFAOYSA-N
XLogP0.97
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]benzoate
CID 109030209
3-(4-acetylpiperazin-1-yl)-N-(2-propan-2-ylphenyl)propanamide
CID 109018344
methyl 2-[[3-(4-ethylpiperazin-1-yl)-3-oxopropanoyl]amino]benzoate
CID 108944622
ethyl 2-[3-(4-methylpiperidin-1-yl)propanoylamino]benzoate
CID 109014620
methyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butanoylamino]benzoate
CID 155558386
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472
methyl 2-[[2-(4-formylpiperazin-1-yl)acetyl]amino]benzoate
CID 108995831
3-(4-acetylpiperazin-1-yl)-N-(2,5-dimethoxyphenyl)propanamide
CID 109018366
methyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]benzoate
CID 17034971
methyl 2-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 59740832
methyl 2-[[4-[(2-chlorophenyl)methyl]piperazine-1-carbonyl]amino]benzoate
CID 113107758
3-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)propanamide
CID 109018341

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate?
The IUPAC name of methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate (CID 109018375) is methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate.
What is the SMILES notation for methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate?
The canonical SMILES for methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate is COC(=O)c1ccccc1NC(=O)CCN1CCN(C(C)=O)CC1.
What is the InChIKey of methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate?
The InChIKey is YCKBSNWUHCVKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-13(21)20-11-9-19(10-12-20)8-7-16(22)18-15-6-4-3-5-14(15)17(23)24-2/h3-6H,7-12H2,1-2H3,(H,18,22).
What are the key properties of methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate?
methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate has a molecular weight of 333.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-acetylpiperazin-1-yl)propanoylamino]benzoate is sourced from PubChem (CID 109018375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).