1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H35IN4O2 — CID 111547712

IUPAC1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(C)cc1)NCCCN1CCOCC1.I
InChIInChI=1S/C20H34N4O2.HI/c1-4-21-20(22-10-5-11-24-12-14-25-15-13-24)23-16-18(3)26-19-8-6-17(2)7-9-19;/h6-9,18H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyHRSKBSLSDZIICX-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.66
Rot. Bonds9

About 1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111547712) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111547712
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC Name1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)Oc1ccc(C)cc1)NCCCN1CCOCC1.I
InChIInChI=1S/C20H34N4O2.HI/c1-4-21-20(22-10-5-11-24-12-14-25-15-13-24)23-16-18(3)26-19-8-6-17(2)7-9-19;/h6-9,18H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H
InChIKeyHRSKBSLSDZIICX-UHFFFAOYSA-N
XLogP2.66
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-2-[2-(4-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111547790
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-(2-phenoxypropyl)guanidine;hydroiodide
CID 111547812
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111511915
1-ethyl-2-[2-(3-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494306
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494298
1-ethyl-2-[2-(3-methylphenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111502049
2-[2-(4-chlorophenoxy)propyl]-1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111680873
2-[2-(4-methoxyphenoxy)propyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111801288
1-ethyl-2-[2-(3-fluorophenoxy)propyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111503041
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972984
2-[2-(diethylamino)propyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971690
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972920

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111547712) is 1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)Oc1ccc(C)cc1)NCCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is HRSKBSLSDZIICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-4-21-20(22-10-5-11-24-12-14-25-15-13-24)23-16-18(3)26-19-8-6-17(2)7-9-19;/h6-9,18H,4-5,10-16H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-methylphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111547712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).