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

C17H28IN7 — CID 111705628

IUPAC1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN(C)Cc1cccc(CN/C(=N/C)NCc2ncnn2C)c1.I
InChIInChI=1S/C17H27N7.HI/c1-5-23(3)12-15-8-6-7-14(9-15)10-19-17(18-2)20-11-16-21-13-22-24(16)4;/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyHIDWCGLKPRSRPH-UHFFFAOYSA-N
MW457.36 g/mol
LogP1.75
Rot. Bonds7

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

1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111705628) has the molecular formula C17H28IN7 and a molecular weight of 457.36 g/mol. Its IUPAC name is 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111705628
Molecular FormulaC17H28IN7
Molecular Weight457.36 g/mol
Exact Mass457.15
IUPAC Name1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN(C)Cc1cccc(CN/C(=N/C)NCc2ncnn2C)c1.I
InChIInChI=1S/C17H27N7.HI/c1-5-23(3)12-15-8-6-7-14(9-15)10-19-17(18-2)20-11-16-21-13-22-24(16)4;/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20);1H
InChIKeyHIDWCGLKPRSRPH-UHFFFAOYSA-N
XLogP1.75
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.36
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954631
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706837
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-1,2,4-triazol-3-yl)methyl]-3-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111707014
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243381
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110967692
1-butan-2-yl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110943145
N-[2-(dimethylamino)ethyl]-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111708203
N-butan-2-yl-3-[[[N'-methyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]carbamimidoyl]amino]methyl]benzamide
CID 111705581
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707785
1-tert-butyl-3-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methylguanidine
CID 110964317

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111705628) is 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN(C)Cc1cccc(CN/C(=N/C)NCc2ncnn2C)c1.I.
What is the InChIKey of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is HIDWCGLKPRSRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7.HI/c1-5-23(3)12-15-8-6-7-14(9-15)10-19-17(18-2)20-11-16-21-13-22-24(16)4;/h6-9,13H,5,10-12H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 457.36 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111705628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).