3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

C19H31IN6O — CID 111274408

IUPAC3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N(C)CCOc1ccccc1.I
InChIInChI=1S/C19H30N6O.HI/c1-5-6-12-20-19(21-15-18-23-22-16(2)25(18)4)24(3)13-14-26-17-10-8-7-9-11-17;/h7-11H,5-6,12-15H2,1-4H3,(H,20,21);1H
InChIKeyITADTXABNIURTM-UHFFFAOYSA-N
MW486.40 g/mol
LogP3.00
Rot. Bonds9

About 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide

3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (PubChem CID 111274408) has the molecular formula C19H31IN6O and a molecular weight of 486.40 g/mol. Its IUPAC name is 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
PubChem CID111274408
Molecular FormulaC19H31IN6O
Molecular Weight486.40 g/mol
Exact Mass486.16
IUPAC Name3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
SMILESCCCCN/C(=N\Cc1nnc(C)n1C)N(C)CCOc1ccccc1.I
InChIInChI=1S/C19H30N6O.HI/c1-5-6-12-20-19(21-15-18-23-22-16(2)25(18)4)24(3)13-14-26-17-10-8-7-9-11-17;/h7-11H,5-6,12-15H2,1-4H3,(H,20,21);1H
InChIKeyITADTXABNIURTM-UHFFFAOYSA-N
XLogP3.00
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.40
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-3-(3-morpholin-4-ylpropyl)-1-(2-phenoxyethyl)guanidine
CID 111273765
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-methyl-1-[2-(4-methylphenoxy)ethyl]guanidine
CID 111419263
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-ethoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111275606
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(3-ethoxypropyl)-1-[2-(2-fluorophenoxy)ethyl]-1-methylguanidine
CID 111419373
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111272872
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[2-(4-methylphenoxy)ethyl]-3-prop-2-enylguanidine
CID 111419239
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-methoxypropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111843309
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111414614
3-butyl-1-[[4-(difluoromethoxy)phenyl]methyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methylguanidine
CID 111288701
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine
CID 111299483
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111414398
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-(3-morpholin-4-ylpropyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418146

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The IUPAC name of 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide (CID 111274408) is 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The canonical SMILES for 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is CCCCN/C(=N\Cc1nnc(C)n1C)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
The InChIKey is ITADTXABNIURTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6O.HI/c1-5-6-12-20-19(21-15-18-23-22-16(2)25(18)4)24(3)13-14-26-17-10-8-7-9-11-17;/h7-11H,5-6,12-15H2,1-4H3,(H,20,21);1H.
What are the key properties of 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide?
3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide has a molecular weight of 486.40 g/mol, XLogP of 3.00, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide is sourced from PubChem (CID 111274408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).