2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

C22H31IN4OS — CID 111372400

IUPAC2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccccc1CN1CCOCC1.I
InChIInChI=1S/C22H30N4OS.HI/c1-23-22(24-11-16-28-21-9-3-2-4-10-21)25-17-19-7-5-6-8-20(19)18-26-12-14-27-15-13-26;/h2-10H,11-18H2,1H3,(H2,23,24,25);1H
InChIKeyWHHIMGSBSCSKIS-UHFFFAOYSA-N
MW526.49 g/mol
LogP3.59
Rot. Bonds8

About 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide

2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111372400) has the molecular formula C22H31IN4OS and a molecular weight of 526.49 g/mol. Its IUPAC name is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
PubChem CID111372400
Molecular FormulaC22H31IN4OS
Molecular Weight526.49 g/mol
Exact Mass526.13
IUPAC Name2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCSc1ccccc1)NCc1ccccc1CN1CCOCC1.I
InChIInChI=1S/C22H30N4OS.HI/c1-23-22(24-11-16-28-21-9-3-2-4-10-21)25-17-19-7-5-6-8-20(19)18-26-12-14-27-15-13-26;/h2-10H,11-18H2,1H3,(H2,23,24,25);1H
InChIKeyWHHIMGSBSCSKIS-UHFFFAOYSA-N
XLogP3.59
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227021
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373590
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111375355
1-(2-ethoxyethyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374440
1-(3-anilinopropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374094
2-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375015
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111053511
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-naphthalen-1-ylethyl)guanidine
CID 111374493
2,2-dimethyl-N-[2-[[N'-methyl-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]propanamide
CID 111375743
1-[2-(4-ethylphenyl)ethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111786284
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374097
1-[2-(diethylamino)-2-phenylethyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111011145

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide (CID 111372400) is 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is C/N=C(\NCCSc1ccccc1)NCc1ccccc1CN1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is WHHIMGSBSCSKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS.HI/c1-23-22(24-11-16-28-21-9-3-2-4-10-21)25-17-19-7-5-6-8-20(19)18-26-12-14-27-15-13-26;/h2-10H,11-18H2,1H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide?
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 3.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111372400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).