2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C18H28IN7O — CID 111707014

IUPAC2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(CN2CCOCC2)c1)NCc1ncnn1C.I
InChIInChI=1S/C18H27N7O.HI/c1-19-18(21-12-17-22-14-23-24(17)2)20-11-15-4-3-5-16(10-15)13-25-6-8-26-9-7-25;/h3-5,10,14H,6-9,11-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyMBISBWGOTSOOCL-UHFFFAOYSA-N
MW485.37 g/mol
LogP1.13
Rot. Bonds6

About 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111707014) has the molecular formula C18H28IN7O and a molecular weight of 485.37 g/mol. Its IUPAC name is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111707014
Molecular FormulaC18H28IN7O
Molecular Weight485.37 g/mol
Exact Mass485.14
IUPAC Name2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(CN2CCOCC2)c1)NCc1ncnn1C.I
InChIInChI=1S/C18H27N7O.HI/c1-19-18(21-12-17-22-14-23-24(17)2)20-11-15-4-3-5-16(10-15)13-25-6-8-26-9-7-25;/h3-5,10,14H,6-9,11-13H2,1-2H3,(H2,19,20,21);1H
InChIKeyMBISBWGOTSOOCL-UHFFFAOYSA-N
XLogP1.13
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-(3-methylbutan-2-yl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111000377
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416322
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706837
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111375235
2-methyl-1-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904295
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111705628
2-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706834
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111610500
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methyl-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111278352
1-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706958
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[(3-phenoxyphenyl)methyl]guanidine
CID 111706879
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111947779

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111707014) is 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(CN2CCOCC2)c1)NCc1ncnn1C.I.
What is the InChIKey of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MBISBWGOTSOOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O.HI/c1-19-18(21-12-17-22-14-23-24(17)2)20-11-15-4-3-5-16(10-15)13-25-6-8-26-9-7-25;/h3-5,10,14H,6-9,11-13H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 485.37 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111707014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).