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

C21H31IN4OS — CID 111287088

IUPAC1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCOCC1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C21H30N4OS.HI/c1-17-7-4-5-8-18(17)16-24(3)21(22-2)23-15-19(20-9-6-14-27-20)25-10-12-26-13-11-25;/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,22,23);1H
InChIKeyGVHZMGJADIWWFP-UHFFFAOYSA-N
MW514.48 g/mol
LogP3.76
Rot. Bonds6

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

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111287088) has the molecular formula C21H31IN4OS and a molecular weight of 514.48 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111287088
Molecular FormulaC21H31IN4OS
Molecular Weight514.48 g/mol
Exact Mass514.13
IUPAC Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(c1cccs1)N1CCOCC1)N(C)Cc1ccccc1C.I
InChIInChI=1S/C21H30N4OS.HI/c1-17-7-4-5-8-18(17)16-24(3)21(22-2)23-15-19(20-9-6-14-27-20)25-10-12-26-13-11-25;/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,22,23);1H
InChIKeyGVHZMGJADIWWFP-UHFFFAOYSA-N
XLogP3.76
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

1,2-dimethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-1-(2-phenoxyethyl)guanidine
CID 111273791
1-benzyl-1,2-dimethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 110951391
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine
CID 111282649
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111287453
1-[[2-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284571
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
N'-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrrolidine-1-carboximidamide
CID 110933601
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
1,1,2-trimethyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323449
1-tert-butyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110966180
3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282469
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111284579

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111287088) is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCC(c1cccs1)N1CCOCC1)N(C)Cc1ccccc1C.I.
What is the InChIKey of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is GVHZMGJADIWWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4OS.HI/c1-17-7-4-5-8-18(17)16-24(3)21(22-2)23-15-19(20-9-6-14-27-20)25-10-12-26-13-11-25;/h4-9,14,19H,10-13,15-16H2,1-3H3,(H,22,23);1H.
What are the key properties of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 514.48 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111287088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).