1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C16H28IN3O — CID 111074960

IUPAC1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCOCCC(C)C)c1.I
InChIInChI=1S/C16H27N3O.HI/c1-4-14-6-5-7-15(12-14)19-16(17)18-9-11-20-10-8-13(2)3;/h5-7,12-13H,4,8-11H2,1-3H3,(H3,17,18,19);1H
InChIKeyGQIQZVREBXJAPJ-UHFFFAOYSA-N
MW405.32 g/mol
LogP3.66
Rot. Bonds8

About 1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111074960) has the molecular formula C16H28IN3O and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111074960
Molecular FormulaC16H28IN3O
Molecular Weight405.32 g/mol
Exact Mass405.13
IUPAC Name1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCc1cccc(N/C(N)=N/CCOCCC(C)C)c1.I
InChIInChI=1S/C16H27N3O.HI/c1-4-14-6-5-7-15(12-14)19-16(17)18-9-11-20-10-8-13(2)3;/h5-7,12-13H,4,8-11H2,1-3H3,(H3,17,18,19);1H
InChIKeyGQIQZVREBXJAPJ-UHFFFAOYSA-N
XLogP3.66
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)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

1-(3-ethylphenyl)-2-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111069292
1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine
CID 110029222
2-(2-cycloheptyloxyethyl)-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111812536
1-(3-ethylphenyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018549
1-(3-ethylphenyl)-2-(3-methoxypropyl)guanidine
CID 111023612
2-[2-(2-methoxyethoxy)ethyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111069303
1-(3-ethylphenyl)-2-[2-(3-fluorophenyl)ethyl]guanidine
CID 111035398
1-(3-ethylphenyl)-2-[2-(3-methoxyphenyl)ethyl]guanidine
CID 111046944
1-(3-ethylphenyl)-2-[3-(3-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111816945
2-(3-cyclopentyloxypropyl)-1-(3-ethylphenyl)guanidine
CID 111090001
1-(3-ethylphenyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111802467
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111821799

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111074960) is 1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is CCc1cccc(N/C(N)=N/CCOCCC(C)C)c1.I.
What is the InChIKey of 1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is GQIQZVREBXJAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O.HI/c1-4-14-6-5-7-15(12-14)19-16(17)18-9-11-20-10-8-13(2)3;/h5-7,12-13H,4,8-11H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
1-(3-ethylphenyl)-2-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 405.32 g/mol, XLogP of 3.66, 8 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-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111074960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).