4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide

C24H30N6 — CID 109415244

IUPAC4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nnc2ccccn12)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C24H30N6/c1-2-25-24(26-15-8-12-23-28-27-22-11-6-7-16-30(22)23)29-17-13-21(14-18-29)19-20-9-4-3-5-10-20/h3-7,9-11,16,19H,2,8,12-15,17-18H2,1H3,(H,25,26)
InChIKeyJTAPVFWHVXHMQB-UHFFFAOYSA-N
MW402.55 g/mol
LogP3.81
Rot. Bonds6

About 4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide

4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide (PubChem CID 109415244) has the molecular formula C24H30N6 and a molecular weight of 402.55 g/mol. Its IUPAC name is 4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
PubChem CID109415244
Molecular FormulaC24H30N6
Molecular Weight402.55 g/mol
Exact Mass402.25
IUPAC Name4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide
SMILESCCN/C(=N\CCCc1nnc2ccccn12)N1CCC(=Cc2ccccc2)CC1
InChIInChI=1S/C24H30N6/c1-2-25-24(26-15-8-12-23-28-27-22-11-6-7-16-30(22)23)29-17-13-21(14-18-29)19-20-9-4-3-5-10-20/h3-7,9-11,16,19H,2,8,12-15,17-18H2,1H3,(H,25,26)
InChIKeyJTAPVFWHVXHMQB-UHFFFAOYSA-N
XLogP3.81
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide?
The IUPAC name of 4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide (CID 109415244) is 4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide.
What is the SMILES notation for 4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide?
The canonical SMILES for 4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide is CCN/C(=N\CCCc1nnc2ccccn12)N1CCC(=Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide?
The InChIKey is JTAPVFWHVXHMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6/c1-2-25-24(26-15-8-12-23-28-27-22-11-6-7-16-30(22)23)29-17-13-21(14-18-29)19-20-9-4-3-5-10-20/h3-7,9-11,16,19H,2,8,12-15,17-18H2,1H3,(H,25,26).
What are the key properties of 4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide?
4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide has a molecular weight of 402.55 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]piperidine-1-carboximidamide is sourced from PubChem (CID 109415244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).