2-methyl-1-(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

C20H37N7O2 — CID 111930804

IUPAC2-methyl-1-(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
SMILESC/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C20H37N7O2/c1-16(2)17(25-11-13-29-14-12-25)15-23-19(21-3)22-8-6-10-27-20(28)26-9-5-4-7-18(26)24-27/h16-17H,4-15H2,1-3H3,(H2,21,22,23)
InChIKeyZMTUJOMVLXEROP-UHFFFAOYSA-N
MW407.56 g/mol
LogP0.29
Rot. Bonds8

About 2-methyl-1-(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

2-methyl-1-(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 111930804) has the molecular formula C20H37N7O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 2-methyl-1-(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 Name2-methyl-1-(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 CID111930804
Molecular FormulaC20H37N7O2
Molecular Weight407.56 g/mol
Exact Mass407.30
IUPAC Name2-methyl-1-(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
SMILESC/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(C(C)C)N1CCOCC1
InChIInChI=1S/C20H37N7O2/c1-16(2)17(25-11-13-29-14-12-25)15-23-19(21-3)22-8-6-10-27-20(28)26-9-5-4-7-18(26)24-27/h16-17H,4-15H2,1-3H3,(H2,21,22,23)
InChIKeyZMTUJOMVLXEROP-UHFFFAOYSA-N
XLogP0.29
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 50.29
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 2-methyl-1-(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 2-methyl-1-(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 111930804) is 2-methyl-1-(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 2-methyl-1-(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 2-methyl-1-(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 C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(C(C)C)N1CCOCC1.
What is the InChIKey of 2-methyl-1-(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 ZMTUJOMVLXEROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O2/c1-16(2)17(25-11-13-29-14-12-25)15-23-19(21-3)22-8-6-10-27-20(28)26-9-5-4-7-18(26)24-27/h16-17H,4-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 2-methyl-1-(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?
2-methyl-1-(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 407.56 g/mol, XLogP of 0.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(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 111930804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).