1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

C19H32IN3O2 — CID 111808625

IUPAC1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1cccc(COC2CCOCC2)c1.I
InChIInChI=1S/C19H31N3O2.HI/c1-15(2)6-9-21-19(20)22-13-16-4-3-5-17(12-16)14-24-18-7-10-23-11-8-18;/h3-5,12,15,18H,6-11,13-14H2,1-2H3,(H3,20,21,22);1H
InChIKeyYXXLZVIIALJBHP-UHFFFAOYSA-N
MW461.39 g/mol
LogP3.45
Rot. Bonds8

About 1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide

1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111808625) has the molecular formula C19H32IN3O2 and a molecular weight of 461.39 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111808625
Molecular FormulaC19H32IN3O2
Molecular Weight461.39 g/mol
Exact Mass461.15
IUPAC Name1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1cccc(COC2CCOCC2)c1.I
InChIInChI=1S/C19H31N3O2.HI/c1-15(2)6-9-21-19(20)22-13-16-4-3-5-17(12-16)14-24-18-7-10-23-11-8-18;/h3-5,12,15,18H,6-11,13-14H2,1-2H3,(H3,20,21,22);1H
InChIKeyYXXLZVIIALJBHP-UHFFFAOYSA-N
XLogP3.45
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.39
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111808671
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111808676
1-(3-methylbutyl)-2-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111096635
2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111808649
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111764193
1-ethyl-3-(2-methoxyethyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111758599
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763898
1-butyl-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761415
1-ethyl-3-hexyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111761491
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111759788
N'-[[3-(oxan-4-yloxymethyl)phenyl]methyl]azepane-1-carboximidamide
CID 86779296

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111808625) is 1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is CC(C)CCN/C(N)=N/Cc1cccc(COC2CCOCC2)c1.I.
What is the InChIKey of 1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YXXLZVIIALJBHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O2.HI/c1-15(2)6-9-21-19(20)22-13-16-4-3-5-17(12-16)14-24-18-7-10-23-11-8-18;/h3-5,12,15,18H,6-11,13-14H2,1-2H3,(H3,20,21,22);1H.
What are the key properties of 1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 461.39 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111808625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).