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;hydroiodide

C20H38IN7O2 — CID 111930803

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;hydroiodide
SMILESC/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C20H37N7O2.HI/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);1H
InChIKeyAWKHCKVUFQNUNU-UHFFFAOYSA-N
MW535.48 g/mol
LogP0.91
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;hydroiodide

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;hydroiodide (PubChem CID 111930803) has the molecular formula C20H38IN7O2 and a molecular weight of 535.48 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;hydroiodide.

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;hydroiodide
PubChem CID111930803
Molecular FormulaC20H38IN7O2
Molecular Weight535.48 g/mol
Exact Mass535.21
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;hydroiodide
SMILESC/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C20H37N7O2.HI/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);1H
InChIKeyAWKHCKVUFQNUNU-UHFFFAOYSA-N
XLogP0.91
TPSA88.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.48
LogP ≤ 50.91
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'}

Analyze 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;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;hydroiodide?
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;hydroiodide (CID 111930803) 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;hydroiodide.
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;hydroiodide?
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;hydroiodide is C/N=C(/NCCCn1nc2n(c1=O)CCCC2)NCC(C(C)C)N1CCOCC1.I.
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;hydroiodide?
The InChIKey is AWKHCKVUFQNUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N7O2.HI/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);1H.
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;hydroiodide?
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;hydroiodide has a molecular weight of 535.48 g/mol, XLogP of 0.91, 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;hydroiodide is sourced from PubChem (CID 111930803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).