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

C23H43N7O2 — CID 111936715

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
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C23H43N7O2/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)
InChIKeyWYRMUBJADRKYRX-UHFFFAOYSA-N
MW449.64 g/mol
LogP1.46
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

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 (PubChem CID 111936715) has the molecular formula C23H43N7O2 and a molecular weight of 449.64 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.

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
PubChem CID111936715
Molecular FormulaC23H43N7O2
Molecular Weight449.64 g/mol
Exact Mass449.35
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
SMILESCCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C23H43N7O2/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)
InChIKeyWYRMUBJADRKYRX-UHFFFAOYSA-N
XLogP1.46
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 51.46
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'}

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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?
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 (CID 111936715) 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.
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?
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 is CCN/C(=N\CC(C(CC)CC)N1CCOCC1)NCCCn1nc2n(c1=O)CCCC2.
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?
The InChIKey is WYRMUBJADRKYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N7O2/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).
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?
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 has a molecular weight of 449.64 g/mol, XLogP of 1.46, 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 is sourced from PubChem (CID 111936715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).