2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

C20H33IN4OS — CID 111557039

IUPAC2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1(Sc2ccccc2)CC1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H32N4OS.HI/c1-19(2,24-11-13-25-14-12-24)15-22-18(21-3)23-16-20(9-10-20)26-17-7-5-4-6-8-17;/h4-8H,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyAURWIXQDSDXXRL-UHFFFAOYSA-N
MW504.48 g/mol
LogP3.21
Rot. Bonds7

About 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide

2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (PubChem CID 111557039) has the molecular formula C20H33IN4OS and a molecular weight of 504.48 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
PubChem CID111557039
Molecular FormulaC20H33IN4OS
Molecular Weight504.48 g/mol
Exact Mass504.14
IUPAC Name2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCC1(Sc2ccccc2)CC1)NCC(C)(C)N1CCOCC1.I
InChIInChI=1S/C20H32N4OS.HI/c1-19(2,24-11-13-25-14-12-24)15-22-18(21-3)23-16-20(9-10-20)26-17-7-5-4-6-8-17;/h4-8H,9-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyAURWIXQDSDXXRL-UHFFFAOYSA-N
XLogP3.21
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.48
LogP ≤ 53.21
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-morpholin-4-ylethyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557273
1-[2-(dimethylamino)-2-methylpropyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557378
1-(2,2-dimethyl-3-phenylpropyl)-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111619338
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(3-methyloxetan-3-yl)methyl]guanidine;hydroiodide
CID 111830300
1-[(2-fluorophenyl)methyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111266075
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenylmethoxyethyl)guanidine;hydroiodide
CID 111964812
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111005903
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557469
2-methyl-1-[3-(N-methylanilino)propyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315553
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(naphthalen-1-ylmethyl)guanidine
CID 111313996
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 111314857
1-[2-(4-fluorophenyl)sulfanylethyl]-2-methyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111567419

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide (CID 111557039) is 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is C/N=C(\NCC1(Sc2ccccc2)CC1)NCC(C)(C)N1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
The InChIKey is AURWIXQDSDXXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4OS.HI/c1-19(2,24-11-13-25-14-12-24)15-22-18(21-3)23-16-20(9-10-20)26-17-7-5-4-6-8-17;/h4-8H,9-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide?
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide has a molecular weight of 504.48 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111557039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).