1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H31IN4O3S — CID 111795292

IUPAC1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C21H30N4O3S.HI/c1-3-22-21(23-14-16-13-17(27-2)6-7-19(16)26)24-15-18(20-5-4-12-29-20)25-8-10-28-11-9-25;/h4-7,12-13,18,26H,3,8-11,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyJJZBXVYIZSJPKD-UHFFFAOYSA-N
MW546.48 g/mol
LogP3.21
Rot. Bonds8

About 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111795292) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111795292
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC Name1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(OC)ccc1O)NCC(c1cccs1)N1CCOCC1.I
InChIInChI=1S/C21H30N4O3S.HI/c1-3-22-21(23-14-16-13-17(27-2)6-7-19(16)26)24-15-18(20-5-4-12-29-20)25-8-10-28-11-9-25;/h4-7,12-13,18,26H,3,8-11,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyJJZBXVYIZSJPKD-UHFFFAOYSA-N
XLogP3.21
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257440
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283648
1-ethyl-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111257928
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111795332
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284320
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012185
1-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111283547
1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[(2-hydroxy-5-methoxyphenyl)methyl]guanidine
CID 111795394
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111606958
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111606959
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111022150
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111311949

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111795292) is 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)ccc1O)NCC(c1cccs1)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is JJZBXVYIZSJPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-3-22-21(23-14-16-13-17(27-2)6-7-19(16)26)24-15-18(20-5-4-12-29-20)25-8-10-28-11-9-25;/h4-7,12-13,18,26H,3,8-11,14-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-hydroxy-5-methoxyphenyl)methyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111795292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).