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

C20H33IN6 — CID 111514755

IUPAC2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)NC(C)c1ccc(CC(C)C)cc1.I
InChIInChI=1S/C20H32N6.HI/c1-16(2)13-18-7-9-19(10-8-18)17(3)25-20(21-4)22-11-5-6-12-26-14-23-24-15-26;/h7-10,14-17H,5-6,11-13H2,1-4H3,(H2,21,22,25);1H
InChIKeyAFEOZJVDDXGDCO-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.80
Rot. Bonds9

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

2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111514755) has the molecular formula C20H33IN6 and a molecular weight of 484.43 g/mol. Its IUPAC name is 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
PubChem CID111514755
Molecular FormulaC20H33IN6
Molecular Weight484.43 g/mol
Exact Mass484.18
IUPAC Name2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1cnnc1)NC(C)c1ccc(CC(C)C)cc1.I
InChIInChI=1S/C20H32N6.HI/c1-16(2)13-18-7-9-19(10-8-18)17(3)25-20(21-4)22-11-5-6-12-26-14-23-24-15-26;/h7-10,14-17H,5-6,11-13H2,1-4H3,(H2,21,22,25);1H
InChIKeyAFEOZJVDDXGDCO-UHFFFAOYSA-N
XLogP3.80
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.80
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'}

Analyze 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-(4-morpholin-4-ylbutyl)guanidine
CID 111298689
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine;hydroiodide
CID 111298654
2-methyl-1-(3-methylbutan-2-yl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111509877
2-methyl-1-[1-(2-methylphenyl)ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515774
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111513067
2-methyl-1-(2-phenylpropyl)-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111516440
N-[2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111298621
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111515646
1-(1-methoxypropan-2-yl)-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111513068
N-tert-butyl-2-[[N'-methyl-N-[1-[4-(2-methylpropyl)phenyl]ethyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111298702
1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 111512976
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111509822

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111514755) is 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1cnnc1)NC(C)c1ccc(CC(C)C)cc1.I.
What is the InChIKey of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
The InChIKey is AFEOZJVDDXGDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6.HI/c1-16(2)13-18-7-9-19(10-8-18)17(3)25-20(21-4)22-11-5-6-12-26-14-23-24-15-26;/h7-10,14-17H,5-6,11-13H2,1-4H3,(H2,21,22,25);1H.
What are the key properties of 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?
2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[1-[4-(2-methylpropyl)phenyl]ethyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111514755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).