1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C20H29IN4OS — CID 111965898

IUPAC1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCC(c1ccc(C)s1)N1CCOCC1.I
InChIInChI=1S/C20H28N4OS.HI/c1-16-8-9-19(26-16)18(24-10-12-25-13-11-24)15-23-20(21-2)22-14-17-6-4-3-5-7-17;/h3-9,18H,10-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyZKWOPIKWJFOAOF-UHFFFAOYSA-N
MW500.45 g/mol
LogP3.41
Rot. Bonds6

About 1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111965898) has the molecular formula C20H29IN4OS and a molecular weight of 500.45 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111965898
Molecular FormulaC20H29IN4OS
Molecular Weight500.45 g/mol
Exact Mass500.11
IUPAC Name1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1)NCC(c1ccc(C)s1)N1CCOCC1.I
InChIInChI=1S/C20H28N4OS.HI/c1-16-8-9-19(26-16)18(24-10-12-25-13-11-24)15-23-20(21-2)22-14-17-6-4-3-5-7-17;/h3-9,18H,10-15H2,1-2H3,(H2,21,22,23);1H
InChIKeyZKWOPIKWJFOAOF-UHFFFAOYSA-N
XLogP3.41
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 53.41
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'}

Analyze 1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966221
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine
CID 111966051
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
2-methyl-1-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111966294
1-(2-methoxyethyl)-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111965889
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-pentylguanidine
CID 111966041
1-(3-methoxypropyl)-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111965938
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111721914
2-methyl-1-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111966059
1-[3-(1H-indol-3-yl)propyl]-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111985639
1-benzyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 110954798
1-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898307

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111965898) is 1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1)NCC(c1ccc(C)s1)N1CCOCC1.I.
What is the InChIKey of 1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is ZKWOPIKWJFOAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.HI/c1-16-8-9-19(26-16)18(24-10-12-25-13-11-24)15-23-20(21-2)22-14-17-6-4-3-5-7-17;/h3-9,18H,10-15H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 500.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111965898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).