1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C15H27IN4O2 — CID 111222676

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCCOCC.I
InChIInChI=1S/C15H26N4O2.HI/c1-4-16-15(17-9-6-10-21-5-2)19-12-13-7-8-14(20-3)18-11-13;/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,16,17,19);1H
InChIKeyWEDACANWCBEKDR-UHFFFAOYSA-N
MW422.31 g/mol
LogP2.19
Rot. Bonds9

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

1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111222676) has the molecular formula C15H27IN4O2 and a molecular weight of 422.31 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111222676
Molecular FormulaC15H27IN4O2
Molecular Weight422.31 g/mol
Exact Mass422.12
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OC)nc1)NCCCOCC.I
InChIInChI=1S/C15H26N4O2.HI/c1-4-16-15(17-9-6-10-21-5-2)19-12-13-7-8-14(20-3)18-11-13;/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,16,17,19);1H
InChIKeyWEDACANWCBEKDR-UHFFFAOYSA-N
XLogP2.19
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 52.19
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-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111222677
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111404456
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111417594
1-ethyl-3-(2-methoxyethyl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110942461
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-(4-methylpentyl)guanidine
CID 111942377
1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111946372
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407625
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402882
1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111946373
1-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647652
1-(4-ethoxybutyl)-2-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-3-ethylguanidine
CID 111945861
1-(3-ethoxypropyl)-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 110928223

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111222676) is 1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)nc1)NCCCOCC.I.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is WEDACANWCBEKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2.HI/c1-4-16-15(17-9-6-10-21-5-2)19-12-13-7-8-14(20-3)18-11-13;/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,16,17,19);1H.
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide?
1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 422.31 g/mol, XLogP of 2.19, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111222676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).