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

C20H35IN4O — CID 110949991

IUPAC1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)(C)N1CC(C)OC(C)C1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H34N4O.HI/c1-15-12-24(13-16(2)25-15)20(4,5)14-22-19(21-6)23-17(3)18-10-8-7-9-11-18;/h7-11,15-17H,12-14H2,1-6H3,(H2,21,22,23);1H
InChIKeyQDRGCDBATYYURZ-UHFFFAOYSA-N
MW474.43 g/mol
LogP3.42
Rot. Bonds5

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

1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110949991) has the molecular formula C20H35IN4O and a molecular weight of 474.43 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110949991
Molecular FormulaC20H35IN4O
Molecular Weight474.43 g/mol
Exact Mass474.19
IUPAC Name1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCC(C)(C)N1CC(C)OC(C)C1)NC(C)c1ccccc1.I
InChIInChI=1S/C20H34N4O.HI/c1-15-12-24(13-16(2)25-15)20(4,5)14-22-19(21-6)23-17(3)18-10-8-7-9-11-18;/h7-11,15-17H,12-14H2,1-6H3,(H2,21,22,23);1H
InChIKeyQDRGCDBATYYURZ-UHFFFAOYSA-N
XLogP3.42
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 53.42
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-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950065
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006492
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111910310
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232344
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111348815
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111373910
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851577
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111181324
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[2-(1H-indol-3-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110997234
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-3-[(5-ethylthiophen-2-yl)methyl]-2-methylguanidine
CID 111957231
1-ethyl-2-methyl-3-(1-phenylethyl)guanidine
CID 110948658
1-cyclohexyl-3-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 110959104

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110949991) is 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is C/N=C(/NCC(C)(C)N1CC(C)OC(C)C1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is QDRGCDBATYYURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O.HI/c1-15-12-24(13-16(2)25-15)20(4,5)14-22-19(21-6)23-17(3)18-10-8-7-9-11-18;/h7-11,15-17H,12-14H2,1-6H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 474.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dimethylmorpholin-4-yl)-2-methylpropyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110949991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).