2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide

C20H35IN4O — CID 111047309

IUPAC2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1ccc(CN2CC(C)OC(C)C2)cc1.I
InChIInChI=1S/C20H34N4O.HI/c1-15(2)9-10-22-20(21)23-11-18-5-7-19(8-6-18)14-24-12-16(3)25-17(4)13-24;/h5-8,15-17H,9-14H2,1-4H3,(H3,21,22,23);1H
InChIKeyFZUAJKOXOSHMHC-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.36
Rot. Bonds7

About 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide

2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide (PubChem CID 111047309) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
PubChem CID111047309
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide
SMILESCC(C)CCN/C(N)=N/Cc1ccc(CN2CC(C)OC(C)C2)cc1.I
InChIInChI=1S/C20H34N4O.HI/c1-15(2)9-10-22-20(21)23-11-18-5-7-19(8-6-18)14-24-12-16(3)25-17(4)13-24;/h5-8,15-17H,9-14H2,1-4H3,(H3,21,22,23);1H
InChIKeyFZUAJKOXOSHMHC-UHFFFAOYSA-N
XLogP3.36
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.36
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-(3-methylbutyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111047218
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111047340
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-phenylguanidine;hydroiodide
CID 110893240
1-cyclohexyl-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047313
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
1-cyclopropyl-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-methylguanidine;hydroiodide
CID 110029841
1-(2,5-dimethoxyphenyl)-2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111047353
2-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047400
2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-1-(3-methylbutyl)guanidine
CID 111069378
4-[[[amino-(3-methylbutylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040919
2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111036355
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111087115

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide (CID 111047309) is 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide is CC(C)CCN/C(N)=N/Cc1ccc(CN2CC(C)OC(C)C2)cc1.I.
What is the InChIKey of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
The InChIKey is FZUAJKOXOSHMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-15(2)9-10-22-20(21)23-11-18-5-7-19(8-6-18)14-24-12-16(3)25-17(4)13-24;/h5-8,15-17H,9-14H2,1-4H3,(H3,21,22,23);1H.
What are the key properties of 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide?
2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(3-methylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111047309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).