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

C21H31IN4OS — CID 111893378

IUPAC2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1sccc1C)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C21H30N4OS.HI/c1-16-5-4-6-18(13-16)19(25-8-10-26-11-9-25)14-23-21(22-3)24-15-20-17(2)7-12-27-20;/h4-7,12-13,19H,8-11,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyFLLOKOKUMWVDCX-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.72
Rot. Bonds6

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

2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111893378) has the molecular formula C21H31IN4OS and a molecular weight of 514.48 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
PubChem CID111893378
Molecular FormulaC21H31IN4OS
Molecular Weight514.48 g/mol
Exact Mass514.13
IUPAC Name2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1sccc1C)NCC(c1cccc(C)c1)N1CCOCC1.I
InChIInChI=1S/C21H30N4OS.HI/c1-16-5-4-6-18(13-16)19(25-8-10-26-11-9-25)14-23-21(22-3)24-15-20-17(2)7-12-27-20;/h4-7,12-13,19H,8-11,14-15H2,1-3H3,(H2,22,23,24);1H
InChIKeyFLLOKOKUMWVDCX-UHFFFAOYSA-N
XLogP3.72
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111258202
2-methyl-1-[(2-methylphenyl)methyl]-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111360106
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968105
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-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111054870
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-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111311960
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111201174
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586631
2-methyl-1-(2-morpholin-4-yl-2-phenylethyl)-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260094

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide (CID 111893378) is 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1sccc1C)NCC(c1cccc(C)c1)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is FLLOKOKUMWVDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.HI/c1-16-5-4-6-18(13-16)19(25-8-10-26-11-9-25)14-23-21(22-3)24-15-20-17(2)7-12-27-20;/h4-7,12-13,19H,8-11,14-15H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111893378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).