2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C22H33IN4O2S — CID 111012698

IUPAC2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C22H32N4O2S.HI/c1-3-23-22(24-15-17-9-10-19(27)20(14-17)28-4-2)25-16-18(21-8-7-13-29-21)26-11-5-6-12-26;/h7-10,13-14,18,27H,3-6,11-12,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyRNYXBXKSFQRBAN-UHFFFAOYSA-N
MW544.50 g/mol
LogP4.36
Rot. Bonds9

About 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111012698) has the molecular formula C22H33IN4O2S and a molecular weight of 544.50 g/mol. Its IUPAC name is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111012698
Molecular FormulaC22H33IN4O2S
Molecular Weight544.50 g/mol
Exact Mass544.14
IUPAC Name2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(O)c(OCC)c1)NCC(c1cccs1)N1CCCC1.I
InChIInChI=1S/C22H32N4O2S.HI/c1-3-23-22(24-15-17-9-10-19(27)20(14-17)28-4-2)25-16-18(21-8-7-13-29-21)26-11-5-6-12-26;/h7-10,13-14,18,27H,3-6,11-12,15-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyRNYXBXKSFQRBAN-UHFFFAOYSA-N
XLogP4.36
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 54.36
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-ethyl-2-[(3-fluoro-4-hydroxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111791405
1-ethyl-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012440
1-ethyl-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012878
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111012185
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012252
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011410
1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)-2-(thiophen-3-ylmethyl)guanidine
CID 111011489
2-[(4-cyanophenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011497
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111986309
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012426
1-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011678
1-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111322773

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111012698) is 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(O)c(OCC)c1)NCC(c1cccs1)N1CCCC1.I.
What is the InChIKey of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is RNYXBXKSFQRBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S.HI/c1-3-23-22(24-15-17-9-10-19(27)20(14-17)28-4-2)25-16-18(21-8-7-13-29-21)26-11-5-6-12-26;/h7-10,13-14,18,27H,3-6,11-12,15-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?
2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 544.50 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111012698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).