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

C21H39N7O2 — CID 111931266

IUPAC1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-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(C)C)N1CCOCC1)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C21H39N7O2/c1-4-22-20(24-16-18(17(2)3)26-12-14-30-15-13-26)23-9-7-11-28-21(29)27-10-6-5-8-19(27)25-28/h17-18H,4-16H2,1-3H3,(H2,22,23,24)
InChIKeyKVYYZPYICJQZKQ-UHFFFAOYSA-N
MW421.59 g/mol
LogP0.68
Rot. Bonds9

About 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-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-methyl-2-morpholin-4-ylbutyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (PubChem CID 111931266) has the molecular formula C21H39N7O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-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-methyl-2-morpholin-4-ylbutyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine
PubChem CID111931266
Molecular FormulaC21H39N7O2
Molecular Weight421.59 g/mol
Exact Mass421.32
IUPAC Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-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(C)C)N1CCOCC1)NCCCn1nc2n(c1=O)CCCC2
InChIInChI=1S/C21H39N7O2/c1-4-22-20(24-16-18(17(2)3)26-12-14-30-15-13-26)23-9-7-11-28-21(29)27-10-6-5-8-19(27)25-28/h17-18H,4-16H2,1-3H3,(H2,22,23,24)
InChIKeyKVYYZPYICJQZKQ-UHFFFAOYSA-N
XLogP0.68
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 50.68
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-methyl-2-morpholin-4-ylbutyl)-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-methyl-2-morpholin-4-ylbutyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine (CID 111931266) is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-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-methyl-2-morpholin-4-ylbutyl)-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-methyl-2-morpholin-4-ylbutyl)-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(C)C)N1CCOCC1)NCCCn1nc2n(c1=O)CCCC2.
What is the InChIKey of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[3-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)propyl]guanidine?
The InChIKey is KVYYZPYICJQZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N7O2/c1-4-22-20(24-16-18(17(2)3)26-12-14-30-15-13-26)23-9-7-11-28-21(29)27-10-6-5-8-19(27)25-28/h17-18H,4-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-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-methyl-2-morpholin-4-ylbutyl)-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 421.59 g/mol, XLogP of 0.68, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-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 111931266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).