1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide

C17H38IN3O3 — CID 111499418

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCOCCOCCCC.I
InChIInChI=1S/C17H37N3O3.HI/c1-4-6-11-21-13-8-9-19-17(18-3)20-10-14-23-16-15-22-12-7-5-2;/h4-16H2,1-3H3,(H2,18,19,20);1H
InChIKeyNDDARUGKHISTOO-UHFFFAOYSA-N
MW459.41 g/mol
LogP2.81
Rot. Bonds16

About 1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide

1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide (PubChem CID 111499418) has the molecular formula C17H38IN3O3 and a molecular weight of 459.41 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
PubChem CID111499418
Molecular FormulaC17H38IN3O3
Molecular Weight459.41 g/mol
Exact Mass459.20
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide
SMILESCCCCOCCCN/C(=N\C)NCCOCCOCCCC.I
InChIInChI=1S/C17H37N3O3.HI/c1-4-6-11-21-13-8-9-19-17(18-3)20-10-14-23-16-15-22-12-7-5-2;/h4-16H2,1-3H3,(H2,18,19,20);1H
InChIKeyNDDARUGKHISTOO-UHFFFAOYSA-N
XLogP2.81
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.41
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-butoxypropyl)-3-(2-ethoxyethyl)-2-methylguanidine
CID 111239303
1-[2-(2-butoxyethoxy)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491655
1-(3-butoxypropyl)-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111240887
1-butyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111150615
1-(2-ethoxyethyl)-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111222736
1-(3-butoxypropyl)-2-methyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513161
1-(3-butoxypropyl)-2,3-dimethylguanidine
CID 110914191
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-hexyl-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111161256
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-(3-methylbutyl)guanidine
CID 111494846
1-(3-butoxypropyl)-2-methyl-3-(3-propan-2-yloxypropyl)guanidine;hydroiodide
CID 111239728
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111499478

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide (CID 111499418) is 1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide is CCCCOCCCN/C(=N\C)NCCOCCOCCCC.I.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide?
The InChIKey is NDDARUGKHISTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3O3.HI/c1-4-6-11-21-13-8-9-19-17(18-3)20-10-14-23-16-15-22-12-7-5-2;/h4-16H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide?
1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide has a molecular weight of 459.41 g/mol, XLogP of 2.81, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-(3-butoxypropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111499418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).