1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide

C16H29IN4 — CID 111074122

IUPAC1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCc1ccc(C(C/N=C(\N)NC(C)(C)C)N(C)C)cc1.I
InChIInChI=1S/C16H28N4.HI/c1-12-7-9-13(10-8-12)14(20(5)6)11-18-15(17)19-16(2,3)4;/h7-10,14H,11H2,1-6H3,(H3,17,18,19);1H
InChIKeyKCOOWAFZLDQNCE-UHFFFAOYSA-N
MW404.34 g/mol
LogP2.92
Rot. Bonds4

About 1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide

1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111074122) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111074122
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
SMILESCc1ccc(C(C/N=C(\N)NC(C)(C)C)N(C)C)cc1.I
InChIInChI=1S/C16H28N4.HI/c1-12-7-9-13(10-8-12)14(20(5)6)11-18-15(17)19-16(2,3)4;/h7-10,14H,11H2,1-6H3,(H3,17,18,19);1H
InChIKeyKCOOWAFZLDQNCE-UHFFFAOYSA-N
XLogP2.92
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.92
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-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]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-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111074176
1-cyclohexyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074110
1-tert-butyl-2-[2-(dimethylamino)-2-(furan-2-yl)ethyl]guanidine
CID 111027530
1-tert-butyl-2-[2-(dimethylamino)-2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 111815492
1-tert-butyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110912100
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111074128
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111027269
1-tert-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030287
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-(3,4-dimethylphenyl)guanidine
CID 111056501
2-[2-(dimethylamino)-2-phenylethyl]-1-propan-2-ylguanidine
CID 111026200
2-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111027305
N-tert-butyl-2-[[[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111382557

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide (CID 111074122) is 1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is Cc1ccc(C(C/N=C(\N)NC(C)(C)C)N(C)C)cc1.I.
What is the InChIKey of 1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is KCOOWAFZLDQNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-12-7-9-13(10-8-12)14(20(5)6)11-18-15(17)19-16(2,3)4;/h7-10,14H,11H2,1-6H3,(H3,17,18,19);1H.
What are the key properties of 1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide?
1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111074122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).