1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C23H32IN5OS — CID 111774601

IUPAC1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(N2CC=CC2)c1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C23H31N5OS.HI/c1-24-23(25-17-19-6-4-7-20(16-19)27-9-2-3-10-27)26-18-21(22-8-5-15-30-22)28-11-13-29-14-12-28;/h2-8,15-16,21H,9-14,17-18H2,1H3,(H2,24,25,26);1H
InChIKeyGATWALHCBZHOIS-UHFFFAOYSA-N
MW553.51 g/mol
LogP3.48
Rot. Bonds7

About 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111774601) has the molecular formula C23H32IN5OS and a molecular weight of 553.51 g/mol. Its IUPAC name is 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111774601
Molecular FormulaC23H32IN5OS
Molecular Weight553.51 g/mol
Exact Mass553.14
IUPAC Name1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(N2CC=CC2)c1)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C23H31N5OS.HI/c1-24-23(25-17-19-6-4-7-20(16-19)27-9-2-3-10-27)26-18-21(22-8-5-15-30-22)28-11-13-29-14-12-28;/h2-8,15-16,21H,9-14,17-18H2,1H3,(H2,24,25,26);1H
InChIKeyGATWALHCBZHOIS-UHFFFAOYSA-N
XLogP3.48
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.51
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111771608
1-benzyl-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 110953884
2-methyl-1-[(4-morpholin-4-ylphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011892
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111283952
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111201709
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283893
1-[(3-fluoro-4-methoxyphenyl)methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283797
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283927
1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283583
2-methyl-1-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111795328
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111775484
1-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111830074

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111774601) is 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCc1cccc(N2CC=CC2)c1)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is GATWALHCBZHOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5OS.HI/c1-24-23(25-17-19-6-4-7-20(16-19)27-9-2-3-10-27)26-18-21(22-8-5-15-30-22)28-11-13-29-14-12-28;/h2-8,15-16,21H,9-14,17-18H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 553.51 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111774601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).