1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C25H37IN4O3 — CID 111502606

IUPAC1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C25H36N4O3.HI/c1-4-26-25(27-17-20(2)32-24-11-7-10-23(16-24)30-3)28-18-21-8-5-6-9-22(21)19-29-12-14-31-15-13-29;/h5-11,16,20H,4,12-15,17-19H2,1-3H3,(H2,26,27,28);1H
InChIKeyVPOFHSULDBNSHO-UHFFFAOYSA-N
MW568.50 g/mol
LogP3.67
Rot. Bonds10

About 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111502606) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111502606
Molecular FormulaC25H37IN4O3
Molecular Weight568.50 g/mol
Exact Mass568.19
IUPAC Name1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(C)Oc1cccc(OC)c1.I
InChIInChI=1S/C25H36N4O3.HI/c1-4-26-25(27-17-20(2)32-24-11-7-10-23(16-24)30-3)28-18-21-8-5-6-9-22(21)19-29-12-14-31-15-13-29;/h5-11,16,20H,4,12-15,17-19H2,1-3H3,(H2,26,27,28);1H
InChIKeyVPOFHSULDBNSHO-UHFFFAOYSA-N
XLogP3.67
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.50
LogP ≤ 53.67
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'}

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Related Compounds

1-ethyl-3-[2-(2-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111503525
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111502610
1-ethyl-3-[3-(3-methoxyphenyl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375564
N-[2-[[N-ethyl-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111375164
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375532
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111679615
1-ethyl-3-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374074
1-[2-(dimethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374388
1-ethyl-3-[2-(3-methylmorpholin-4-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111839279
1-ethyl-3-[2-(4-methylpiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375512
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111879117
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494306

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111502606) is 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CN1CCOCC1)NCC(C)Oc1cccc(OC)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VPOFHSULDBNSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c1-4-26-25(27-17-20(2)32-24-11-7-10-23(16-24)30-3)28-18-21-8-5-6-9-22(21)19-29-12-14-31-15-13-29;/h5-11,16,20H,4,12-15,17-19H2,1-3H3,(H2,26,27,28);1H.
What are the key properties of 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 3.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methoxyphenoxy)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111502606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).