(2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide

C11H21N3O2 — CID 131666118

IUPAC(2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide
SMILESC/C(=N\[O-])C(=O)NCC[N+]1(C)CCCCC1
InChIInChI=1S/C11H21N3O2/c1-10(13-16)11(15)12-6-9-14(2)7-4-3-5-8-14/h3-9H2,1-2H3,(H-,12,15,16)
InChIKeyHNAQGZVDRRCARW-UHFFFAOYSA-N
MW227.31 g/mol
LogP0.69
Rot. Bonds4

About (2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide

(2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide (PubChem CID 131666118) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is (2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide.

Molecular Properties

Compound Name(2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide
PubChem CID131666118
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name(2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide
SMILESC/C(=N\[O-])C(=O)NCC[N+]1(C)CCCCC1
InChIInChI=1S/C11H21N3O2/c1-10(13-16)11(15)12-6-9-14(2)7-4-3-5-8-14/h3-9H2,1-2H3,(H-,12,15,16)
InChIKeyHNAQGZVDRRCARW-UHFFFAOYSA-N
XLogP0.69
TPSA64.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide?
The IUPAC name of (2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide (CID 131666118) is (2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide.
What is the SMILES notation for (2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide?
The canonical SMILES for (2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide is C/C(=N\[O-])C(=O)NCC[N+]1(C)CCCCC1.
What is the InChIKey of (2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide?
The InChIKey is HNAQGZVDRRCARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O2/c1-10(13-16)11(15)12-6-9-14(2)7-4-3-5-8-14/h3-9H2,1-2H3,(H-,12,15,16).
What are the key properties of (2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide?
(2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide has a molecular weight of 227.31 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]-2-oxidoiminopropanamide is sourced from PubChem (CID 131666118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).