1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

C16H35IN4O — CID 111946168

IUPAC1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCN1CCCCCC1.I
InChIInChI=1S/C16H34N4O.HI/c1-3-21-15-9-6-10-18-16(17-2)19-11-14-20-12-7-4-5-8-13-20;/h3-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyGGXQVHVRVSVWCN-UHFFFAOYSA-N
MW426.39 g/mol
LogP2.46
Rot. Bonds9

About 1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide

1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (PubChem CID 111946168) has the molecular formula C16H35IN4O and a molecular weight of 426.39 g/mol. Its IUPAC name is 1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
PubChem CID111946168
Molecular FormulaC16H35IN4O
Molecular Weight426.39 g/mol
Exact Mass426.19
IUPAC Name1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCN1CCCCCC1.I
InChIInChI=1S/C16H34N4O.HI/c1-3-21-15-9-6-10-18-16(17-2)19-11-14-20-12-7-4-5-8-13-20;/h3-15H2,1-2H3,(H2,17,18,19);1H
InChIKeyGGXQVHVRVSVWCN-UHFFFAOYSA-N
XLogP2.46
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(azepan-1-yl)propyl]-3-(2-ethoxyethyl)-2-methylguanidine
CID 111324730
1-(3-ethoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111222136
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111392760
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111406533
1-(3-ethoxypropyl)-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine;hydroiodide
CID 111223356
1-(3-ethoxypropyl)-2-methyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111223353
1-ethyl-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111415942
1-(4-ethoxybutyl)-3-(2-ethoxyethyl)-2-methylguanidine;hydroiodide
CID 111895134
1-(4-ethoxybutyl)-3-(3-ethoxypropyl)-2-methylguanidine
CID 111222873
1-(3-cyclopentyloxypropyl)-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111417031
1-(3-butoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111238908
2-methyl-1-propyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111225836

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide (CID 111946168) is 1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCN1CCCCCC1.I.
What is the InChIKey of 1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
The InChIKey is GGXQVHVRVSVWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O.HI/c1-3-21-15-9-6-10-18-16(17-2)19-11-14-20-12-7-4-5-8-13-20;/h3-15H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide?
1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide has a molecular weight of 426.39 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azepan-1-yl)ethyl]-3-(4-ethoxybutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111946168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).