2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide

C19H17N4O4+ — CID 176522144

IUPAC2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide
SMILESN=C=C1C(=O)NC(=O)C([n+]2ccccc2)C1c1cccc(OCC(N)=O)c1
InChIInChI=1S/C19H16N4O4/c20-10-14-16(12-5-4-6-13(9-12)27-11-15(21)24)17(19(26)22-18(14)25)23-7-2-1-3-8-23/h1-9,16-17,20H,11H2,(H2-,21,22,24,25,26)/p+1
InChIKeyWOKVGFKPYIRUQW-UHFFFAOYSA-O
MW365.37 g/mol
LogP-0.01
Rot. Bonds5

About 2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide

2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide (PubChem CID 176522144) has the molecular formula C19H17N4O4+ and a molecular weight of 365.37 g/mol. Its IUPAC name is 2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide
PubChem CID176522144
Molecular FormulaC19H17N4O4+
Molecular Weight365.37 g/mol
Exact Mass365.12
IUPAC Name2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide
SMILESN=C=C1C(=O)NC(=O)C([n+]2ccccc2)C1c1cccc(OCC(N)=O)c1
InChIInChI=1S/C19H16N4O4/c20-10-14-16(12-5-4-6-13(9-12)27-11-15(21)24)17(19(26)22-18(14)25)23-7-2-1-3-8-23/h1-9,16-17,20H,11H2,(H2-,21,22,24,25,26)/p+1
InChIKeyWOKVGFKPYIRUQW-UHFFFAOYSA-O
XLogP-0.01
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide?
The IUPAC name of 2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide (CID 176522144) is 2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide is N=C=C1C(=O)NC(=O)C([n+]2ccccc2)C1c1cccc(OCC(N)=O)c1.
What is the InChIKey of 2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide?
The InChIKey is WOKVGFKPYIRUQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N4O4/c20-10-14-16(12-5-4-6-13(9-12)27-11-15(21)24)17(19(26)22-18(14)25)23-7-2-1-3-8-23/h1-9,16-17,20H,11H2,(H2-,21,22,24,25,26)/p+1.
What are the key properties of 2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide?
2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide has a molecular weight of 365.37 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(iminomethylidene)-2,6-dioxo-5-pyridin-1-ium-1-ylpiperidin-4-yl]phenoxy]acetamide is sourced from PubChem (CID 176522144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).