2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide

C22H31IN4O — CID 111359846

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1C)NCC(c1ccccc1)N1CCOCC1.I
InChIInChI=1S/C22H30N4O.HI/c1-18-8-6-7-11-20(18)16-24-22(23-2)25-17-21(19-9-4-3-5-10-19)26-12-14-27-15-13-26;/h3-11,21H,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyQPYZIGYUTKZIEN-UHFFFAOYSA-N
MW494.42 g/mol
LogP3.35
Rot. Bonds6

About 2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide

2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide (PubChem CID 111359846) has the molecular formula C22H31IN4O and a molecular weight of 494.42 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
PubChem CID111359846
Molecular FormulaC22H31IN4O
Molecular Weight494.42 g/mol
Exact Mass494.15
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1ccccc1C)NCC(c1ccccc1)N1CCOCC1.I
InChIInChI=1S/C22H30N4O.HI/c1-18-8-6-7-11-20(18)16-24-22(23-2)25-17-21(19-9-4-3-5-10-19)26-12-14-27-15-13-26;/h3-11,21H,12-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyQPYZIGYUTKZIEN-UHFFFAOYSA-N
XLogP3.35
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.35
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

2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111360106
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111218023
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111881096
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260094
1-[(2,5-difluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111902422
1-[(2-ethylphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111636734
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111362046
1-[[2-(ethoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine;hydroiodide
CID 111312401
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359988
1-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111312315
1-[(3-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111876879
2-methyl-1-(4-methylsulfanylbutyl)-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111629311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide (CID 111359846) is 2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide is C/N=C(/NCc1ccccc1C)NCC(c1ccccc1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
The InChIKey is QPYZIGYUTKZIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O.HI/c1-18-8-6-7-11-20(18)16-24-22(23-2)25-17-21(19-9-4-3-5-10-19)26-12-14-27-15-13-26;/h3-11,21H,12-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide?
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide has a molecular weight of 494.42 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111359846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).