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

C19H30IN7O2 — CID 111765848

IUPACethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCc2nnc3ccccn23)CC1.I
InChIInChI=1S/C19H29N7O2.HI/c1-3-28-19(27)25-13-9-15(10-14-25)22-18(20-2)21-11-6-8-17-24-23-16-7-4-5-12-26(16)17;/h4-5,7,12,15H,3,6,8-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyILCAKGXXVFXUGM-UHFFFAOYSA-N
MW515.40 g/mol
LogP2.07
Rot. Bonds6

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

ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111765848) has the molecular formula C19H30IN7O2 and a molecular weight of 515.40 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
PubChem CID111765848
Molecular FormulaC19H30IN7O2
Molecular Weight515.40 g/mol
Exact Mass515.15
IUPAC Nameethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCc2nnc3ccccn23)CC1.I
InChIInChI=1S/C19H29N7O2.HI/c1-3-28-19(27)25-13-9-15(10-14-25)22-18(20-2)21-11-6-8-17-24-23-16-7-4-5-12-26(16)17;/h4-5,7,12,15H,3,6,8-11,13-14H2,1-2H3,(H2,20,21,22);1H
InChIKeyILCAKGXXVFXUGM-UHFFFAOYSA-N
XLogP2.07
TPSA96.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.40
LogP ≤ 52.07
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'}

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Related Compounds

1-[1-(2-ethylbutanoyl)piperidin-4-yl]-2-methyl-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111990688
2-[4-[[N'-methyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111990775
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N-[3-(4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328019
ethyl 4-[[N-[3-(3-fluorophenyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111838310
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]piperidine-1-carboxylate
CID 111327294
ethyl 4-[N-ethyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162577
2-methyl-1-nonyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767824
2-methyl-1-[1-(2-propan-2-yloxyethyl)piperidin-4-yl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111997080
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
2-methyl-1-pentyl-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine
CID 111760613

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111765848) is ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(=N/C)NCCCc2nnc3ccccn23)CC1.I.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
The InChIKey is ILCAKGXXVFXUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2.HI/c1-3-28-19(27)25-13-9-15(10-14-25)22-18(20-2)21-11-6-8-17-24-23-16-7-4-5-12-26(16)17;/h4-5,7,12,15H,3,6,8-11,13-14H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?
ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 515.40 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111765848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).