2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

C17H31IN4O — CID 109403273

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCc1ccncc1C.I
InChIInChI=1S/C17H30N4O.HI/c1-14(2)13-22-11-5-8-20-17(18-4)21-10-7-16-6-9-19-12-15(16)3;/h6,9,12,14H,5,7-8,10-11,13H2,1-4H3,(H2,18,20,21);1H
InChIKeyQLZFOTJPBAGFBY-UHFFFAOYSA-N
MW434.37 g/mol
LogP2.78
Rot. Bonds9

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (PubChem CID 109403273) has the molecular formula C17H31IN4O and a molecular weight of 434.37 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
PubChem CID109403273
Molecular FormulaC17H31IN4O
Molecular Weight434.37 g/mol
Exact Mass434.15
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCCc1ccncc1C.I
InChIInChI=1S/C17H30N4O.HI/c1-14(2)13-22-11-5-8-20-17(18-4)21-10-7-16-6-9-19-12-15(16)3;/h6,9,12,14H,5,7-8,10-11,13H2,1-4H3,(H2,18,20,21);1H
InChIKeyQLZFOTJPBAGFBY-UHFFFAOYSA-N
XLogP2.78
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.37
LogP ≤ 52.78
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-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109401854
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111601756
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(6-methyl-3-pyridinyl)ethyl]guanidine
CID 111840085
1-(3-cyclohexylpropyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109407170
2-methyl-1-[2-(7-methyl-1H-indol-3-yl)ethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111787128
1-(2-methoxy-3,3-dimethylbutyl)-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109404606
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109402744
2-methyl-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109403145
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
CID 111768580
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109402565
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111401466
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404461

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide (CID 109403273) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCCc1ccncc1C.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
The InChIKey is QLZFOTJPBAGFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O.HI/c1-14(2)13-22-11-5-8-20-17(18-4)21-10-7-16-6-9-19-12-15(16)3;/h6,9,12,14H,5,7-8,10-11,13H2,1-4H3,(H2,18,20,21);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide has a molecular weight of 434.37 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109403273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).