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

C17H27IN6 — CID 111516440

IUPAC2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)NCC(C)c1ccccc1.I
InChIInChI=1S/C17H26N6.HI/c1-15(16-8-4-3-5-9-16)12-20-17(18-2)19-10-6-7-11-23-13-21-22-14-23;/h3-5,8-9,13-15H,6-7,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyXJTVAMJGBCQZRL-UHFFFAOYSA-N
MW442.35 g/mol
LogP2.64
Rot. Bonds8

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

2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111516440) has the molecular formula C17H27IN6 and a molecular weight of 442.35 g/mol. Its IUPAC name is 2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
PubChem CID111516440
Molecular FormulaC17H27IN6
Molecular Weight442.35 g/mol
Exact Mass442.13
IUPAC Name2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)NCC(C)c1ccccc1.I
InChIInChI=1S/C17H26N6.HI/c1-15(16-8-4-3-5-9-16)12-20-17(18-2)19-10-6-7-11-23-13-21-22-14-23;/h3-5,8-9,13-15H,6-7,10-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyXJTVAMJGBCQZRL-UHFFFAOYSA-N
XLogP2.64
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 109410461
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762
2-methyl-1-(3-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512202
2-methyl-1-(3-methylsulfanylpropyl)-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111785314
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-phenylpropyl)guanidine
CID 111343485
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515774
2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111509877
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513367
1-(3-butoxypropyl)-2-methyl-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111239504
2-(2,2-diphenylethyl)-1-ethyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111516873
2-methyl-1-(4-phenylmethoxybutyl)-3-(2-phenylpropyl)guanidine
CID 111342493
2-methyl-1-[4-(4-methyl-1,3-thiazol-2-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342694

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111516440) is 2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1cnnc1)NCC(C)c1ccccc1.I.
What is the InChIKey of 2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The InChIKey is XJTVAMJGBCQZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6.HI/c1-15(16-8-4-3-5-9-16)12-20-17(18-2)19-10-6-7-11-23-13-21-22-14-23;/h3-5,8-9,13-15H,6-7,10-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 442.35 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111516440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).