2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

C22H29N7O2 — CID 111013857

IUPAC2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccc1OCCN1CCOCC1)NCc1nnc2ccccn12
InChIInChI=1S/C22H29N7O2/c1-23-22(25-17-21-27-26-20-8-4-5-9-29(20)21)24-16-18-6-2-3-7-19(18)31-15-12-28-10-13-30-14-11-28/h2-9H,10-17H2,1H3,(H2,23,24,25)
InChIKeyGCBUQGLNHNSART-UHFFFAOYSA-N
MW423.52 g/mol
LogP1.31
Rot. Bonds8

About 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine

2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (PubChem CID 111013857) has the molecular formula C22H29N7O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
PubChem CID111013857
Molecular FormulaC22H29N7O2
Molecular Weight423.52 g/mol
Exact Mass423.24
IUPAC Name2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
SMILESC/N=C(\NCc1ccccc1OCCN1CCOCC1)NCc1nnc2ccccn12
InChIInChI=1S/C22H29N7O2/c1-23-22(25-17-21-27-26-20-8-4-5-9-29(20)21)24-16-18-6-2-3-7-19(18)31-15-12-28-10-13-30-14-11-28/h2-9H,10-17H2,1H3,(H2,23,24,25)
InChIKeyGCBUQGLNHNSART-UHFFFAOYSA-N
XLogP1.31
TPSA88.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111217393
2-methyl-1-(2-methylsulfanylethyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111344200
1-(3-methoxypropyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 110973903
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]guanidine;hydroiodide
CID 111767370
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111899129
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111611678
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193635
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111611677
1-cyclopentyl-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110990264
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111277406
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111576272
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111845892

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine (CID 111013857) is 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is C/N=C(\NCc1ccccc1OCCN1CCOCC1)NCc1nnc2ccccn12.
What is the InChIKey of 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
The InChIKey is GCBUQGLNHNSART-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O2/c1-23-22(25-17-21-27-26-20-8-4-5-9-29(20)21)24-16-18-6-2-3-7-19(18)31-15-12-28-10-13-30-14-11-28/h2-9H,10-17H2,1H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine?
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine has a molecular weight of 423.52 g/mol, XLogP of 1.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine is sourced from PubChem (CID 111013857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).