1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

C23H44IN7O2 — CID 111936714

IUPAC1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCn1nc2n(c1=O)CCCC2.I
InChIInChI=1S/C23H43N7O2.HI/c1-4-19(5-2)20(28-14-16-32-17-15-28)18-26-22(24-6-3)25-11-9-13-30-23(31)29-12-8-7-10-21(29)27-30;/h19-20H,4-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyNPRRUBMEGHBNQD-UHFFFAOYSA-N
MW577.56 g/mol
LogP2.08
Rot. Bonds11

About 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide

1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111936714) has the molecular formula C23H44IN7O2 and a molecular weight of 577.56 g/mol. Its IUPAC name is 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
PubChem CID111936714
Molecular FormulaC23H44IN7O2
Molecular Weight577.56 g/mol
Exact Mass577.26
IUPAC Name1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCn1nc2n(c1=O)CCCC2.I
InChIInChI=1S/C23H43N7O2.HI/c1-4-19(5-2)20(28-14-16-32-17-15-28)18-26-22(24-6-3)25-11-9-13-30-23(31)29-12-8-7-10-21(29)27-30;/h19-20H,4-18H2,1-3H3,(H2,24,25,26);1H
InChIKeyNPRRUBMEGHBNQD-UHFFFAOYSA-N
XLogP2.08
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.56
LogP ≤ 52.08
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide (CID 111936714) is 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCn1nc2n(c1=O)CCCC2.I.
What is the InChIKey of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
The InChIKey is NPRRUBMEGHBNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N7O2.HI/c1-4-19(5-2)20(28-14-16-32-17-15-28)18-26-22(24-6-3)25-11-9-13-30-23(31)29-12-8-7-10-21(29)27-30;/h19-20H,4-18H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 577.56 g/mol, XLogP of 2.08, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111936714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).