2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

C13H21N5O+2 — CID 6897978

IUPAC2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESC[NH+]1CC[NH+](CC(=O)N/N=C/c2ccccn2)CC1
InChIInChI=1S/C13H19N5O/c1-17-6-8-18(9-7-17)11-13(19)16-15-10-12-4-2-3-5-14-12/h2-5,10H,6-9,11H2,1H3,(H,16,19)/p+2/b15-10+
InChIKeySMHPKBGOXAYTMQ-XNTDXEJSSA-P
MW263.34 g/mol
LogP-3.06
Rot. Bonds4

About 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide

2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (PubChem CID 6897978) has the molecular formula C13H21N5O+2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
PubChem CID6897978
Molecular FormulaC13H21N5O+2
Molecular Weight263.34 g/mol
Exact Mass263.17
IUPAC Name2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
SMILESC[NH+]1CC[NH+](CC(=O)N/N=C/c2ccccn2)CC1
InChIInChI=1S/C13H19N5O/c1-17-6-8-18(9-7-17)11-13(19)16-15-10-12-4-2-3-5-14-12/h2-5,10H,6-9,11H2,1H3,(H,16,19)/p+2/b15-10+
InChIKeySMHPKBGOXAYTMQ-XNTDXEJSSA-P
XLogP-3.06
TPSA63.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 5-3.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(E)-pyridin-2-ylmethylideneamino]pentanediamide
CID 6874692
2-[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6884438
N-[(E)-1H-indol-3-ylmethylideneamino]-2-(4-methylpiperazine-1,4-diium-1-yl)acetamide
CID 135852319
2-(2-methylanilino)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 6872977
3-phenyl-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 6138310
N-[(Z)-pyridin-2-ylmethylideneamino]-2-pyridin-2-ylsulfanylacetamide
CID 5424100
2-(4-methoxyphenoxy)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 5425519
2-(1-methylpyrrol-2-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 5342159
N-[(E)-pyridin-2-ylmethylideneamino]-2-thiophen-2-ylacetamide
CID 6862493
2-methoxy-N-[2-oxo-2-[2-(pyridin-2-ylmethylidene)hydrazinyl]ethyl]benzamide
CID 3097740
2-(2-chlorophenoxy)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 5413877
3-(4-methylphenyl)sulfanyl-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 126151317

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide (CID 6897978) is 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is C[NH+]1CC[NH+](CC(=O)N/N=C/c2ccccn2)CC1.
What is the InChIKey of 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
The InChIKey is SMHPKBGOXAYTMQ-XNTDXEJSSA-P. The full InChI is InChI=1S/C13H19N5O/c1-17-6-8-18(9-7-17)11-13(19)16-15-10-12-4-2-3-5-14-12/h2-5,10H,6-9,11H2,1H3,(H,16,19)/p+2/b15-10+.
What are the key properties of 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide?
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide has a molecular weight of 263.34 g/mol, XLogP of -3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 6897978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).