1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide

C18H28IN5O2 — CID 109462345

IUPAC1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCn1cc(C)cn1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C18H27N5O2.HI/c1-15-13-21-23(14-15)9-8-20-18(19-2)22-16-6-4-7-17(12-16)25-11-5-10-24-3;/h4,6-7,12-14H,5,8-11H2,1-3H3,(H2,19,20,22);1H
InChIKeyJIXBNPHAYXHYSD-UHFFFAOYSA-N
MW473.36 g/mol
LogP2.91
Rot. Bonds9

About 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide

1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 109462345) has the molecular formula C18H28IN5O2 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
PubChem CID109462345
Molecular FormulaC18H28IN5O2
Molecular Weight473.36 g/mol
Exact Mass473.13
IUPAC Name1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCn1cc(C)cn1)Nc1cccc(OCCCOC)c1.I
InChIInChI=1S/C18H27N5O2.HI/c1-15-13-21-23(14-15)9-8-20-18(19-2)22-16-6-4-7-17(12-16)25-11-5-10-24-3;/h4,6-7,12-14H,5,8-11H2,1-3H3,(H2,19,20,22);1H
InChIKeyJIXBNPHAYXHYSD-UHFFFAOYSA-N
XLogP2.91
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide (CID 109462345) is 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCn1cc(C)cn1)Nc1cccc(OCCCOC)c1.I.
What is the InChIKey of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is JIXBNPHAYXHYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.HI/c1-15-13-21-23(14-15)9-8-20-18(19-2)22-16-6-4-7-17(12-16)25-11-5-10-24-3;/h4,6-7,12-14H,5,8-11H2,1-3H3,(H2,19,20,22);1H.
What are the key properties of 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide?
1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 473.36 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxypropoxy)phenyl]-2-methyl-3-[2-(4-methylpyrazol-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109462345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).