3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide

C14H21N5O — CID 6898531

IUPAC3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide
SMILESCN1CCN(CCC(=O)N/N=C/c2ccccn2)CC1
InChIInChI=1S/C14H21N5O/c1-18-8-10-19(11-9-18)7-5-14(20)17-16-12-13-4-2-3-6-15-13/h2-4,6,12H,5,7-11H2,1H3,(H,17,20)/b16-12+
InChIKeyBPTXBGBBEWNJAG-FOWTUZBSSA-N
MW275.36 g/mol
LogP0.17
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide

3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide (PubChem CID 6898531) has the molecular formula C14H21N5O and a molecular weight of 275.36 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide
PubChem CID6898531
Molecular FormulaC14H21N5O
Molecular Weight275.36 g/mol
Exact Mass275.17
IUPAC Name3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide
SMILESCN1CCN(CCC(=O)N/N=C/c2ccccn2)CC1
InChIInChI=1S/C14H21N5O/c1-18-8-10-19(11-9-18)7-5-14(20)17-16-12-13-4-2-3-6-15-13/h2-4,6,12H,5,7-11H2,1H3,(H,17,20)/b16-12+
InChIKeyBPTXBGBBEWNJAG-FOWTUZBSSA-N
XLogP0.17
TPSA60.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 50.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide?
The IUPAC name of 3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide (CID 6898531) is 3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide is CN1CCN(CCC(=O)N/N=C/c2ccccn2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide?
The InChIKey is BPTXBGBBEWNJAG-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H21N5O/c1-18-8-10-19(11-9-18)7-5-14(20)17-16-12-13-4-2-3-6-15-13/h2-4,6,12H,5,7-11H2,1H3,(H,17,20)/b16-12+.
What are the key properties of 3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide?
3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide has a molecular weight of 275.36 g/mol, XLogP of 0.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]propanamide is sourced from PubChem (CID 6898531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).