5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid

C15H19N3O4 — CID 46363216

IUPAC5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(N2CCN(C(C)=O)CC2)c(C(=O)O)c1
InChIInChI=1S/C15H19N3O4/c1-10(19)16-12-3-4-14(13(9-12)15(21)22)18-7-5-17(6-8-18)11(2)20/h3-4,9H,5-8H2,1-2H3,(H,16,19)(H,21,22)
InChIKeyVCSOAZBQRMMCOT-UHFFFAOYSA-N
MW305.33 g/mol
LogP1.01
Rot. Bonds3

About 5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid

5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid (PubChem CID 46363216) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid
PubChem CID46363216
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid
SMILESCC(=O)Nc1ccc(N2CCN(C(C)=O)CC2)c(C(=O)O)c1
InChIInChI=1S/C15H19N3O4/c1-10(19)16-12-3-4-14(13(9-12)15(21)22)18-7-5-17(6-8-18)11(2)20/h3-4,9H,5-8H2,1-2H3,(H,16,19)(H,21,22)
InChIKeyVCSOAZBQRMMCOT-UHFFFAOYSA-N
XLogP1.01
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-acetamido-2-(3,3-dimethylazetidin-1-yl)benzoic acid
CID 79687452
2-(4-acetyl-1,4-diazepan-1-yl)-5-methylbenzoic acid
CID 62515359
N-[3-chloro-4-(4-propanoylpiperazin-1-yl)phenyl]acetamide
CID 2995453
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50807489
5-acetamido-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid
CID 50806957
5-(methylamino)-2-pyrrolidin-1-ylbenzoic acid
CID 153184017
2-[4-(4-acetylphenyl)piperazin-1-yl]-5-benzamidobenzoic acid
CID 46362953
N-(3-benzoyl-4-morpholin-4-ylphenyl)acetamide
CID 2953550
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1054019
5-acetamido-2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168659205
N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 6461156

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid?
The IUPAC name of 5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid (CID 46363216) is 5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid is CC(=O)Nc1ccc(N2CCN(C(C)=O)CC2)c(C(=O)O)c1.
What is the InChIKey of 5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid?
The InChIKey is VCSOAZBQRMMCOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c1-10(19)16-12-3-4-14(13(9-12)15(21)22)18-7-5-17(6-8-18)11(2)20/h3-4,9H,5-8H2,1-2H3,(H,16,19)(H,21,22).
What are the key properties of 5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid?
5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid has a molecular weight of 305.33 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 46363216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).