1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide

C15H34IN3O — CID 111195169

IUPAC1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/C)NCCCCOCC.I
InChIInChI=1S/C15H33N3O.HI/c1-5-7-8-11-14(3)18-15(16-4)17-12-9-10-13-19-6-2;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyVQXAYSVDSSWASH-UHFFFAOYSA-N
MW399.36 g/mol
LogP3.55
Rot. Bonds11

About 1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide

1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide (PubChem CID 111195169) has the molecular formula C15H34IN3O and a molecular weight of 399.36 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
PubChem CID111195169
Molecular FormulaC15H34IN3O
Molecular Weight399.36 g/mol
Exact Mass399.17
IUPAC Name1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide
SMILESCCCCCC(C)N/C(=N/C)NCCCCOCC.I
InChIInChI=1S/C15H33N3O.HI/c1-5-7-8-11-14(3)18-15(16-4)17-12-9-10-13-19-6-2;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H
InChIKeyVQXAYSVDSSWASH-UHFFFAOYSA-N
XLogP3.55
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 53.55
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'}

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Related Compounds

1-(2-ethoxyethyl)-2-methyl-3-octan-2-ylguanidine
CID 111212471
1-(5-methoxypentyl)-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212382
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-octan-2-ylguanidine;hydroiodide
CID 111212994
1-butyl-3-(4-ethoxybutyl)-2-methylguanidine
CID 111151482
1-[2-(cyclopropylmethoxy)ethyl]-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111762486
1-(3-ethoxypropyl)-2-methyl-3-propan-2-ylguanidine;hydroiodide
CID 111125195
2-methyl-1-octan-2-yl-3-propylguanidine
CID 111212541
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
methyl 5-[(N-heptan-2-yl-N'-methylcarbamimidoyl)amino]pentanoate
CID 111195178
1-butan-2-yl-3-(3-butoxypropyl)-2-methylguanidine
CID 110944688
1-butan-2-yl-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 110946213

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide (CID 111195169) is 1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide is CCCCCC(C)N/C(=N/C)NCCCCOCC.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide?
The InChIKey is VQXAYSVDSSWASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O.HI/c1-5-7-8-11-14(3)18-15(16-4)17-12-9-10-13-19-6-2;/h14H,5-13H2,1-4H3,(H2,16,17,18);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide?
1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide has a molecular weight of 399.36 g/mol, XLogP of 3.55, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-heptan-2-yl-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111195169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).