2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

C18H41IN4O — CID 111971717

IUPAC2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN(CC)CC)NCCOCCC(C)C.I
InChIInChI=1S/C18H40N4O.HI/c1-6-19-18(21-13-16-23-15-11-17(4)5)20-12-9-10-14-22(7-2)8-3;/h17H,6-16H2,1-5H3,(H2,19,20,21);1H
InChIKeySTGQNYXINMDJGB-UHFFFAOYSA-N
MW456.46 g/mol
LogP3.34
Rot. Bonds14

About 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide

2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (PubChem CID 111971717) has the molecular formula C18H41IN4O and a molecular weight of 456.46 g/mol. Its IUPAC name is 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
PubChem CID111971717
Molecular FormulaC18H41IN4O
Molecular Weight456.46 g/mol
Exact Mass456.23
IUPAC Name2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCN(CC)CC)NCCOCCC(C)C.I
InChIInChI=1S/C18H40N4O.HI/c1-6-19-18(21-13-16-23-15-11-17(4)5)20-12-9-10-14-22(7-2)8-3;/h17H,6-16H2,1-5H3,(H2,19,20,21);1H
InChIKeySTGQNYXINMDJGB-UHFFFAOYSA-N
XLogP3.34
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 53.34
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

2-[7-(dimethylamino)heptyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970954
2-[3-(dimethylamino)propyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971673
2-[3-(diethylamino)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111897154
1-ethyl-2-(3-methoxypropyl)-3-[2-(3-methylbutoxy)ethyl]guanidine
CID 110976669
1-(2-ethoxyethyl)-3-ethyl-2-(5-methylhexyl)guanidine;hydroiodide
CID 111580367
1,3-diethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 110925969
2-[3-(diethylamino)propyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110941028
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 111494991
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine
CID 111494992
1-[3-(diethylamino)propyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111405703
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-2-(3-methylbutyl)-3-[2-(2-methylpropoxy)ethyl]guanidine
CID 110977933

Frequently Asked Questions

What is the IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide (CID 111971717) is 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCCN(CC)CC)NCCOCCC(C)C.I.
What is the InChIKey of 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
The InChIKey is STGQNYXINMDJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N4O.HI/c1-6-19-18(21-13-16-23-15-11-17(4)5)20-12-9-10-14-22(7-2)8-3;/h17H,6-16H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide?
2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide has a molecular weight of 456.46 g/mol, XLogP of 3.34, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)butyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111971717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).