1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C17H37IN4O — CID 111402186

IUPAC1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCCN1CCCC1.I
InChIInChI=1S/C17H36N4O.HI/c1-4-18-17(20-10-8-14-22-15-16(2)3)19-9-7-13-21-11-5-6-12-21;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyYDNJDBLXMXURAQ-UHFFFAOYSA-N
MW440.41 g/mol
LogP2.71
Rot. Bonds11

About 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111402186) has the molecular formula C17H37IN4O and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
PubChem CID111402186
Molecular FormulaC17H37IN4O
Molecular Weight440.41 g/mol
Exact Mass440.20
IUPAC Name1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCCN1CCCC1.I
InChIInChI=1S/C17H36N4O.HI/c1-4-18-17(20-10-8-14-22-15-16(2)3)19-9-7-13-21-11-5-6-12-21;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H
InChIKeyYDNJDBLXMXURAQ-UHFFFAOYSA-N
XLogP2.71
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.41
LogP ≤ 52.71
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-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 110972815
2-(3-cyclohexyloxypropyl)-1-ethyl-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111398063
1-ethyl-2-[3-(2-methoxyethoxy)propyl]-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111406971
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111401925
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
1-ethyl-2-(3-methoxypropyl)-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110974029
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-pentylguanidine
CID 111129521
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111402622
1-ethyl-2-[3-(oxolan-2-ylmethoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111409361
2-[3-(azepan-1-yl)propyl]-1-butyl-3-ethylguanidine;hydroiodide
CID 111149811
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519162

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 111402186) is 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCOCC(C)C)NCCCN1CCCC1.I.
What is the InChIKey of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is YDNJDBLXMXURAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N4O.HI/c1-4-18-17(20-10-8-14-22-15-16(2)3)19-9-7-13-21-11-5-6-12-21;/h16H,4-15H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 440.41 g/mol, XLogP of 2.71, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111402186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).