1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C20H29IN4 — CID 111494061

IUPAC1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCc1ccccn1)c1ccccc1.I
InChIInChI=1S/C20H28N4.HI/c1-4-20(5-2,17-11-7-6-8-12-17)16-24-19(21-3)23-15-18-13-9-10-14-22-18;/h6-14H,4-5,15-16H2,1-3H3,(H2,21,23,24);1H
InChIKeyWQYVELCFOPVUNK-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.12
Rot. Bonds7

About 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111494061) has the molecular formula C20H29IN4 and a molecular weight of 452.38 g/mol. Its IUPAC name is 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID111494061
Molecular FormulaC20H29IN4
Molecular Weight452.38 g/mol
Exact Mass452.14
IUPAC Name1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCc1ccccn1)c1ccccc1.I
InChIInChI=1S/C20H28N4.HI/c1-4-20(5-2,17-11-7-6-8-12-17)16-24-19(21-3)23-15-18-13-9-10-14-22-18;/h6-14H,4-5,15-16H2,1-3H3,(H2,21,23,24);1H
InChIKeyWQYVELCFOPVUNK-UHFFFAOYSA-N
XLogP4.12
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)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-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide;hydroiodide
CID 111694251
2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 111694252
1-(2-ethyl-2-phenylbutyl)-2,3-dimethylguanidine;hydroiodide
CID 111465793
2-methyl-1-[2-methyl-2-(4-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970704
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111694424
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-ethyl-2-phenylbutyl)-2-methylguanidine;hydroiodide
CID 111694255
1-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110969518
2-methyl-1-[2-methyl-2-(2-methylphenyl)propyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110968678
1-[2-(2,6-dichlorophenyl)-2-methylpropyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970738
tert-butyl N-[3-[[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]methyl]pentan-3-yl]carbamate;hydroiodide
CID 111770817
1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491715
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989750

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 111494061) is 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is CCC(CC)(CN/C(=N/C)NCc1ccccn1)c1ccccc1.I.
What is the InChIKey of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is WQYVELCFOPVUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4.HI/c1-4-20(5-2,17-11-7-6-8-12-17)16-24-19(21-3)23-15-18-13-9-10-14-22-18;/h6-14H,4-5,15-16H2,1-3H3,(H2,21,23,24);1H.
What are the key properties of 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 452.38 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111494061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).