ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate

C19H32N6O3 — CID 110994941

IUPACethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCCCn2nc3n(c2=O)CCCC3)C1
InChIInChI=1S/C19H32N6O3/c1-3-28-17(26)15-8-6-11-23(14-15)18(20-2)21-10-7-13-25-19(27)24-12-5-4-9-16(24)22-25/h15H,3-14H2,1-2H3,(H,20,21)
InChIKeyYCPZFYXBGSROPJ-UHFFFAOYSA-N
MW392.50 g/mol
LogP0.62
Rot. Bonds6

About ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994941) has the molecular formula C19H32N6O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110994941
Molecular FormulaC19H32N6O3
Molecular Weight392.50 g/mol
Exact Mass392.25
IUPAC Nameethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N\C)NCCCn2nc3n(c2=O)CCCC3)C1
InChIInChI=1S/C19H32N6O3/c1-3-28-17(26)15-8-6-11-23(14-15)18(20-2)21-10-7-13-25-19(27)24-12-5-4-9-16(24)22-25/h15H,3-14H2,1-2H3,(H,20,21)
InChIKeyYCPZFYXBGSROPJ-UHFFFAOYSA-N
XLogP0.62
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111748321
ethyl 1-[N'-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994781
ethyl 1-[N-(3-methoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994009
ethyl 1-[N-[4-(4-ethylpiperazin-1-yl)butyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110993475
ethyl 1-[N-(3-butoxypropyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994064
ethyl 1-[N'-methyl-N-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994239
ethyl 1-[N-[3-(benzimidazol-1-yl)propyl]-N'-methylcarbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994578
ethyl 1-[N'-methyl-N-[4-(2-oxo-1-pyridinyl)butyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993347
1-butyl-2-methyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
CID 111150786
ethyl 1-[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110994036
ethyl 1-[N-(2-imidazol-1-ylethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 110994517
1-butyl-1,2-dimethyl-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
CID 111159169

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate (CID 110994941) is ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N\C)NCCCn2nc3n(c2=O)CCCC3)C1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is YCPZFYXBGSROPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N6O3/c1-3-28-17(26)15-8-6-11-23(14-15)18(20-2)21-10-7-13-25-19(27)24-12-5-4-9-16(24)22-25/h15H,3-14H2,1-2H3,(H,20,21).
What are the key properties of ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 392.50 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).