1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

C18H39IN4O — CID 111002772

IUPAC1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N1CCOCC1)NC(C)C(C)C.I
InChIInChI=1S/C18H38N4O.HI/c1-7-19-18(21-16(6)15(4)5)20-13-17(12-14(2)3)22-8-10-23-11-9-22;/h14-17H,7-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyOFMPQKVQCLYTTO-UHFFFAOYSA-N
MW454.44 g/mol
LogP2.95
Rot. Bonds8

About 1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide

1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (PubChem CID 111002772) has the molecular formula C18H39IN4O and a molecular weight of 454.44 g/mol. Its IUPAC name is 1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
PubChem CID111002772
Molecular FormulaC18H39IN4O
Molecular Weight454.44 g/mol
Exact Mass454.22
IUPAC Name1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)N1CCOCC1)NC(C)C(C)C.I
InChIInChI=1S/C18H38N4O.HI/c1-7-19-18(21-16(6)15(4)5)20-13-17(12-14(2)3)22-8-10-23-11-9-22;/h14-17H,7-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyOFMPQKVQCLYTTO-UHFFFAOYSA-N
XLogP2.95
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(3-methylbutan-2-yl)-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111000702
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188064
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-prop-2-ynylguanidine
CID 111848569
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)guanidine
CID 111041553
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667553
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136538
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111935158
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
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111935860
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111665395

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide (CID 111002772) is 1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is CCN/C(=N\CC(CC(C)C)N1CCOCC1)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
The InChIKey is OFMPQKVQCLYTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O.HI/c1-7-19-18(21-16(6)15(4)5)20-13-17(12-14(2)3)22-8-10-23-11-9-22;/h14-17H,7-13H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide?
1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide has a molecular weight of 454.44 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111002772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).