tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

C20H32IN7O2 — CID 109465929

IUPACtert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCc1nnc2ccccn12)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C20H31N7O2.HI/c1-5-21-18(23-15-13-26(14-15)19(28)29-20(2,3)4)22-11-8-10-17-25-24-16-9-6-7-12-27(16)17;/h6-7,9,12,15H,5,8,10-11,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyUQBFARIOSJXELN-UHFFFAOYSA-N
MW529.43 g/mol
LogP2.45
Rot. Bonds6

About tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide

tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (PubChem CID 109465929) has the molecular formula C20H32IN7O2 and a molecular weight of 529.43 g/mol. Its IUPAC name is tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
PubChem CID109465929
Molecular FormulaC20H32IN7O2
Molecular Weight529.43 g/mol
Exact Mass529.17
IUPAC Nametert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCc1nnc2ccccn12)NC1CN(C(=O)OC(C)(C)C)C1.I
InChIInChI=1S/C20H31N7O2.HI/c1-5-21-18(23-15-13-26(14-15)19(28)29-20(2,3)4)22-11-8-10-17-25-24-16-9-6-7-12-27(16)17;/h6-7,9,12,15H,5,8,10-11,13-14H2,1-4H3,(H2,21,22,23);1H
InChIKeyUQBFARIOSJXELN-UHFFFAOYSA-N
XLogP2.45
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.43
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide with MolForge

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Related Compounds

tert-butyl N-[3-[[ethylamino-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methylidene]amino]propyl]carbamate
CID 111886225
tert-butyl 3-[[N-ethyl-N'-(3-methylsulfanylpropyl)carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109467035
2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide;hydroiodide
CID 111990776
1-(3,5-dimethylcyclohexyl)-3-ethyl-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111995640
tert-butyl 3-[[N-ethyl-N'-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465639
2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide;hydroiodide
CID 111990744
1-ethyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111990145
tert-butyl 4-[N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111033920
tert-butyl 3-[[N-ethyl-N'-[2-(8-methylimidazo[1,2-a]pyridin-2-yl)ethyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109465869
1-ethyl-3-(3-methylbutyl)-2-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111759236
1-ethyl-3-(6-oxopiperidin-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111992878
2-[4-[[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-methylacetamide
CID 111990745

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide (CID 109465929) is tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is CCN/C(=N\CCCc1nnc2ccccn12)NC1CN(C(=O)OC(C)(C)C)C1.I.
What is the InChIKey of tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
The InChIKey is UQBFARIOSJXELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2.HI/c1-5-21-18(23-15-13-26(14-15)19(28)29-20(2,3)4)22-11-8-10-17-25-24-16-9-6-7-12-27(16)17;/h6-7,9,12,15H,5,8,10-11,13-14H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide?
tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide has a molecular weight of 529.43 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[N-ethyl-N'-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 109465929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).