1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide

C18H33IN4O — CID 111840056

IUPAC1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1ccc(C)nc1.I
InChIInChI=1S/C18H32N4O.HI/c1-5-19-18(20-10-6-12-23-14-15(2)3)21-11-9-17-8-7-16(4)22-13-17;/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyHDPNOKLIGULBCK-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.17
Rot. Bonds10

About 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 111840056) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID111840056
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(C)C)NCCc1ccc(C)nc1.I
InChIInChI=1S/C18H32N4O.HI/c1-5-19-18(20-10-6-12-23-14-15(2)3)21-11-9-17-8-7-16(4)22-13-17;/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H2,19,20,21);1H
InChIKeyHDPNOKLIGULBCK-UHFFFAOYSA-N
XLogP3.17
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.17
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-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111402202
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-pyridin-3-ylethyl)guanidine
CID 111402203
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111840085
1,3-diethyl-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 86777561
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111840273
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-(2-phenylethyl)guanidine
CID 111834891
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111396296
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111837478
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 111837548
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111401038
1-ethyl-3-[2-(6-methyl-3-pyridinyl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547754
1-ethyl-3-[2-(2-methylpropoxy)ethyl]-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111402359

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide (CID 111840056) is 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(C)C)NCCc1ccc(C)nc1.I.
What is the InChIKey of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is HDPNOKLIGULBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-5-19-18(20-10-6-12-23-14-15(2)3)21-11-9-17-8-7-16(4)22-13-17;/h7-8,13,15H,5-6,9-12,14H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.17, 10 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-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111840056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).