4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide

C13H17N3O5 — CID 108871726

IUPAC4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C13H17N3O5/c1-8(17)15-2-4-16(5-3-15)13(21)14-9-6-10(18)12(20)11(19)7-9/h6-7,18-20H,2-5H2,1H3,(H,14,21)
InChIKeyPVNYEVJKIVPCSS-UHFFFAOYSA-N
MW295.30 g/mol
LogP0.50
Rot. Bonds1

About 4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide

4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide (PubChem CID 108871726) has the molecular formula C13H17N3O5 and a molecular weight of 295.30 g/mol. Its IUPAC name is 4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide
PubChem CID108871726
Molecular FormulaC13H17N3O5
Molecular Weight295.30 g/mol
Exact Mass295.12
IUPAC Name4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)Nc2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C13H17N3O5/c1-8(17)15-2-4-16(5-3-15)13(21)14-9-6-10(18)12(20)11(19)7-9/h6-7,18-20H,2-5H2,1H3,(H,14,21)
InChIKeyPVNYEVJKIVPCSS-UHFFFAOYSA-N
XLogP0.50
TPSA113.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(3,5-dihydroxyphenyl)-4-ethylpiperazine-1-carboxamide
CID 108895534
4-acetyl-N-(3-chloro-4-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23907940
1-N,4-N-bis(4-methylphenyl)piperazine-1,4-dicarboxamide
CID 4055899
N-(3-acetamidophenyl)-4-(2-hydroxyphenyl)piperazine-1-carboxamide
CID 55696051
4-acetyl-N-[4-(difluoromethylsulfanyl)phenyl]piperazine-1-carboxamide
CID 47031736
2-hydroxy-4-(pyrrolidine-1-carbonylamino)benzoic acid
CID 61189115
N-(3,5-dihydroxyphenyl)morpholine-4-carboxamide
CID 108895379
N-(4-chloro-3-hydroxyphenyl)piperidine-1-carboxamide
CID 79155981
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
N-(3,5-dihydroxyphenyl)-4-(2-hydroxyethyl)piperazine-1-carboxamide
CID 108895469
N-(3,5-dimethoxyphenyl)pyrrolidine-1-carboxamide
CID 47162141
4-acetyl-N-(2-methyl-1-benzofuran-5-yl)-1,4-diazepane-1-carboxamide
CID 72920823

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide (CID 108871726) is 4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)Nc2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide?
The InChIKey is PVNYEVJKIVPCSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5/c1-8(17)15-2-4-16(5-3-15)13(21)14-9-6-10(18)12(20)11(19)7-9/h6-7,18-20H,2-5H2,1H3,(H,14,21).
What are the key properties of 4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide?
4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide has a molecular weight of 295.30 g/mol, XLogP of 0.50, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-(3,4,5-trihydroxyphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 108871726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).