1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide

C16H28IN3O — CID 111757970

IUPAC1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CC(OC)C(C)(C)C)c1.I
InChIInChI=1S/C16H27N3O.HI/c1-6-12-8-7-9-13(10-12)19-15(17)18-11-14(20-5)16(2,3)4;/h7-10,14H,6,11H2,1-5H3,(H3,17,18,19);1H
InChIKeySPPSBGVWTCUXFL-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.65
Rot. Bonds5

About 1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide

1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide (PubChem CID 111757970) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
PubChem CID111757970
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CC(OC)C(C)(C)C)c1.I
InChIInChI=1S/C16H27N3O.HI/c1-6-12-8-7-9-13(10-12)19-15(17)18-11-14(20-5)16(2,3)4;/h7-10,14H,6,11H2,1-5H3,(H3,17,18,19);1H
InChIKeySPPSBGVWTCUXFL-UHFFFAOYSA-N
XLogP3.65
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.65
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-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)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

1-(3-ethylphenyl)-2-[2-(2-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111097654
2-[2-(2,5-dimethoxyphenyl)-2-hydroxyethyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111058399
1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048065
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
1-(3-ethylphenyl)-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111055120
1-(3-ethylphenyl)-2-(2-thiophen-3-ylpropyl)guanidine
CID 111758177
1-(3-ethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053940
1-(3-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045961
1-(3-ethylphenyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111069292
1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111074960
1-(3-ethylphenyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111070553

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide (CID 111757970) is 1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide is CCc1cccc(N/C(N)=N/CC(OC)C(C)(C)C)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The InChIKey is SPPSBGVWTCUXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-6-12-8-7-9-13(10-12)19-15(17)18-11-14(20-5)16(2,3)4;/h7-10,14H,6,11H2,1-5H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111757970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).