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

C19H32IN7O — CID 111705144

IUPAC1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN(CC)CCOc1ccccc1CN/C(=N/C)NCc1ncnn1C.I
InChIInChI=1S/C19H31N7O.HI/c1-5-26(6-2)11-12-27-17-10-8-7-9-16(17)13-21-19(20-3)22-14-18-23-15-24-25(18)4;/h7-10,15H,5-6,11-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyLAIRSDQKINKRFV-UHFFFAOYSA-N
MW501.42 g/mol
LogP2.02
Rot. Bonds10

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

1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111705144) has the molecular formula C19H32IN7O and a molecular weight of 501.42 g/mol. Its IUPAC name is 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111705144
Molecular FormulaC19H32IN7O
Molecular Weight501.42 g/mol
Exact Mass501.17
IUPAC Name1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN(CC)CCOc1ccccc1CN/C(=N/C)NCc1ncnn1C.I
InChIInChI=1S/C19H31N7O.HI/c1-5-26(6-2)11-12-27-17-10-8-7-9-16(17)13-21-19(20-3)22-14-18-23-15-24-25(18)4;/h7-10,15H,5-6,11-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyLAIRSDQKINKRFV-UHFFFAOYSA-N
XLogP2.02
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.42
LogP ≤ 52.02
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

1-[2-(diethylamino)ethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706935
1-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707429
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000561
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584222
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111708245
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053107
2-methyl-1-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111705163
1-[(2-butoxy-3-pyridinyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111706542
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706857
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine;hydroiodide
CID 111615179
2-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]-3-(3-phenoxypropyl)guanidine
CID 111705969
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111126028

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111705144) is 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN(CC)CCOc1ccccc1CN/C(=N/C)NCc1ncnn1C.I.
What is the InChIKey of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is LAIRSDQKINKRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N7O.HI/c1-5-26(6-2)11-12-27-17-10-8-7-9-16(17)13-21-19(20-3)22-14-18-23-15-24-25(18)4;/h7-10,15H,5-6,11-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?
1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 501.42 g/mol, XLogP of 2.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111705144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).