2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide

C18H20N4O3 — CID 31149940

IUPAC2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCN(C(=O)c2cc[n+]([O-])cc2)CC1)Nc1ccccc1
InChIInChI=1S/C18H20N4O3/c23-17(19-16-4-2-1-3-5-16)14-20-10-12-21(13-11-20)18(24)15-6-8-22(25)9-7-15/h1-9H,10-14H2,(H,19,23)
InChIKeyXGCQHMKKQPCSEU-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.72
Rot. Bonds4

About 2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide

2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide (PubChem CID 31149940) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide
PubChem CID31149940
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide
SMILESO=C(CN1CCN(C(=O)c2cc[n+]([O-])cc2)CC1)Nc1ccccc1
InChIInChI=1S/C18H20N4O3/c23-17(19-16-4-2-1-3-5-16)14-20-10-12-21(13-11-20)18(24)15-6-8-22(25)9-7-15/h1-9H,10-14H2,(H,19,23)
InChIKeyXGCQHMKKQPCSEU-UHFFFAOYSA-N
XLogP0.72
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoylpiperazin-1-yl)-N-(4-ethylphenyl)acetamide
CID 9223540
N-phenyl-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]acetamide
CID 31150749
2-[4-(furan-3-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 31151705
2-[4-(3,5-dichlorobenzoyl)piperazin-1-yl]-N-phenylacetamide
CID 31149355
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 34432781
2-(4-benzoylpiperazin-1-yl)-N-(4-phenoxyphenyl)acetamide
CID 9223614
2-(4-benzoylpiperazin-1-yl)-N-(4-cyanophenyl)acetamide
CID 9223598
N-[4-(azepan-1-yl)phenyl]-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9327985
2-(4-benzoylpiperazin-1-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 9223624
N-phenyl-2-[4-[4-(2,2,2-trifluoroethoxymethyl)benzoyl]piperazin-1-yl]acetamide
CID 31349892
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 773151
N-[3-[4-(2-anilino-2-oxoethyl)piperazine-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 31349274

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide (CID 31149940) is 2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide is O=C(CN1CCN(C(=O)c2cc[n+]([O-])cc2)CC1)Nc1ccccc1.
What is the InChIKey of 2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide?
The InChIKey is XGCQHMKKQPCSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O3/c23-17(19-16-4-2-1-3-5-16)14-20-10-12-21(13-11-20)18(24)15-6-8-22(25)9-7-15/h1-9H,10-14H2,(H,19,23).
What are the key properties of 2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide?
2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide has a molecular weight of 340.38 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxidopyridin-1-ium-4-carbonyl)piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 31149940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).