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

C23H33IN4O — CID 111360106

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C23H32N4O.HI/c1-18-7-6-10-20(15-18)22(27-11-13-28-14-12-27)17-26-23(24-3)25-16-21-9-5-4-8-19(21)2;/h4-10,15,22H,11-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyFROWOPMGPYSPEJ-UHFFFAOYSA-N
MW508.45 g/mol
LogP3.66
Rot. Bonds6

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

2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111360106) has the molecular formula C23H33IN4O and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111360106
Molecular FormulaC23H33IN4O
Molecular Weight508.45 g/mol
Exact Mass508.17
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C23H32N4O.HI/c1-18-7-6-10-20(15-18)22(27-11-13-28-14-12-27)17-26-23(24-3)25-16-21-9-5-4-8-19(21)2;/h4-10,15,22H,11-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyFROWOPMGPYSPEJ-UHFFFAOYSA-N
XLogP3.66
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 53.66
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-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111359846
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258202
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893378
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968105
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054870
1-[(3-fluorophenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111877173
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394138
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111183268
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139058
1-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111312897
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013655
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111201174

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111360106) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1C)NCC(c1cccc(C)c1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is FROWOPMGPYSPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O.HI/c1-18-7-6-10-20(15-18)22(27-11-13-28-14-12-27)17-26-23(24-3)25-16-21-9-5-4-8-19(21)2;/h4-10,15,22H,11-14,16-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 3.66, 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-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111360106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).