1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

C19H31IN6 — CID 111892250

IUPAC1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCCc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C19H30N6.HI/c1-6-25-14-23-24-17(25)13-22-18(20-5)21-12-11-15-7-9-16(10-8-15)19(2,3)4;/h7-10,14H,6,11-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyJTIFSONSDSGYTC-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.12
Rot. Bonds6

About 1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111892250) has the molecular formula C19H31IN6 and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111892250
Molecular FormulaC19H31IN6
Molecular Weight470.40 g/mol
Exact Mass470.17
IUPAC Name1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCn1cnnc1CN/C(=N\C)NCCc1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C19H30N6.HI/c1-6-25-14-23-24-17(25)13-22-18(20-5)21-12-11-15-7-9-16(10-8-15)19(2,3)4;/h7-10,14H,6,11-13H2,1-5H3,(H2,20,21,22);1H
InChIKeyJTIFSONSDSGYTC-UHFFFAOYSA-N
XLogP3.12
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;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

1-[2-(4-tert-butylphenyl)ethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine
CID 111700641
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111892038
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199128
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110978622
1-[(4-chlorophenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111131994
1-tert-butyl-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 110966317
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350415
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-nonylguanidine;hydroiodide
CID 111386112
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111350416
1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methyl-3-(7-methyloctyl)guanidine;hydroiodide
CID 111204723
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide
CID 111594495
tert-butyl N-[3-[[N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887301

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide (CID 111892250) is 1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is CCn1cnnc1CN/C(=N\C)NCCc1ccc(C(C)(C)C)cc1.I.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is JTIFSONSDSGYTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6.HI/c1-6-25-14-23-24-17(25)13-22-18(20-5)21-12-11-15-7-9-16(10-8-15)19(2,3)4;/h7-10,14H,6,11-13H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)ethyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111892250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).