1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

C15H30IN5O — CID 111401338

IUPAC1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCn1ccnc1.I
InChIInChI=1S/C15H29N5O.HI/c1-4-17-15(18-6-5-11-21-12-14(2)3)19-8-10-20-9-7-16-13-20;/h7,9,13-14H,4-6,8,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyPIXPYOPXDFOUOT-UHFFFAOYSA-N
MW423.34 g/mol
LogP2.12
Rot. Bonds10

About 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide

1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111401338) has the molecular formula C15H30IN5O and a molecular weight of 423.34 g/mol. Its IUPAC name is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111401338
Molecular FormulaC15H30IN5O
Molecular Weight423.34 g/mol
Exact Mass423.15
IUPAC Name1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCn1ccnc1.I
InChIInChI=1S/C15H29N5O.HI/c1-4-17-15(18-6-5-11-21-12-14(2)3)19-8-10-20-9-7-16-13-20;/h7,9,13-14H,4-6,8,10-12H2,1-3H3,(H2,17,18,19);1H
InChIKeyPIXPYOPXDFOUOT-UHFFFAOYSA-N
XLogP2.12
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.34
LogP ≤ 52.12
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-ethyl-3-(2-imidazol-1-ylethyl)-2-(3-methoxypropyl)guanidine;hydroiodide
CID 110975814
1-ethyl-2-hexyl-3-(2-imidazol-1-ylethyl)guanidine;hydroiodide
CID 111160602
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
CID 111519162
1-amino-2-(3-ethoxypropyl)-3-(2-imidazol-1-ylethyl)guanidine
CID 116514877
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359
tert-butyl N-[3-[[ethylamino-(2-imidazol-1-ylethylamino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111886454
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-(3-imidazol-1-ylpropyl)guanidine
CID 111393055
1-ethyl-3-(3-methylbutyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 110979110
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111401381
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111401699
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[3-(4-methylpyrazol-1-yl)propyl]guanidine;hydroiodide
CID 111401566
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-propylguanidine
CID 111228481

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111401338) is 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(C)C)NCCn1ccnc1.I.
What is the InChIKey of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is PIXPYOPXDFOUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O.HI/c1-4-17-15(18-6-5-11-21-12-14(2)3)19-8-10-20-9-7-16-13-20;/h7,9,13-14H,4-6,8,10-12H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 423.34 g/mol, XLogP of 2.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-imidazol-1-ylethyl)-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111401338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).