1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C22H39IN4O2 — CID 111665395

IUPAC1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N1CCOCC1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C22H38N4O2.HI/c1-4-23-22(24-11-10-21(27)19-8-6-5-7-9-19)25-17-20(16-18(2)3)26-12-14-28-15-13-26;/h5-9,18,20-21,27H,4,10-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyLDQLKFJEFOZLRU-UHFFFAOYSA-N
MW518.48 g/mol
LogP3.03
Rot. Bonds10

About 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111665395) has the molecular formula C22H39IN4O2 and a molecular weight of 518.48 g/mol. Its IUPAC name is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111665395
Molecular FormulaC22H39IN4O2
Molecular Weight518.48 g/mol
Exact Mass518.21
IUPAC Name1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N1CCOCC1)NCCC(O)c1ccccc1.I
InChIInChI=1S/C22H38N4O2.HI/c1-4-23-22(24-11-10-21(27)19-8-6-5-7-9-19)25-17-20(16-18(2)3)26-12-14-28-15-13-26;/h5-9,18,20-21,27H,4,10-17H2,1-3H3,(H2,23,24,25);1H
InChIKeyLDQLKFJEFOZLRU-UHFFFAOYSA-N
XLogP3.03
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.48
LogP ≤ 53.03
H-Bond Donors ≤ 53
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-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111998699
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188064
2-chloro-N-[2-[[N-ethyl-N'-(4-methyl-2-morpholin-4-ylpentyl)carbamimidoyl]amino]ethyl]benzamide
CID 111934875
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111665690
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111935782
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620942
1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111002772
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-prop-2-ynylguanidine
CID 111848569
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111665551
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(2-phenyloxan-3-yl)methyl]guanidine
CID 111935591
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111935886
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111935040

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111665395) is 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCN/C(=N\CC(CC(C)C)N1CCOCC1)NCCC(O)c1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is LDQLKFJEFOZLRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2.HI/c1-4-23-22(24-11-10-21(27)19-8-6-5-7-9-19)25-17-20(16-18(2)3)26-12-14-28-15-13-26;/h5-9,18,20-21,27H,4,10-17H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 518.48 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111665395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).