1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H44IN5O — CID 111315759

IUPAC1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCCCCCCCN(C)C.I
InChIInChI=1S/C20H43N5O.HI/c1-6-21-19(22-12-10-8-7-9-11-13-24(4)5)23-18-20(2,3)25-14-16-26-17-15-25;/h6-18H2,1-5H3,(H2,21,22,23);1H
InChIKeyUILNSEGXBNCCIF-UHFFFAOYSA-N
MW497.51 g/mol
LogP2.78
Rot. Bonds12

About 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111315759) has the molecular formula C20H44IN5O and a molecular weight of 497.51 g/mol. Its IUPAC name is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111315759
Molecular FormulaC20H44IN5O
Molecular Weight497.51 g/mol
Exact Mass497.26
IUPAC Name1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCCCCCCCN(C)C.I
InChIInChI=1S/C20H43N5O.HI/c1-6-21-19(22-12-10-8-7-9-11-13-24(4)5)23-18-20(2,3)25-14-16-26-17-15-25;/h6-18H2,1-5H3,(H2,21,22,23);1H
InChIKeyUILNSEGXBNCCIF-UHFFFAOYSA-N
XLogP2.78
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.51
LogP ≤ 52.78
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-[3-[di(propan-2-yl)amino]propyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111692462
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111314856
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(5-piperidin-1-ylpentyl)guanidine
CID 111784230
1-[2-[cyclopropyl(ethyl)amino]ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111314269
1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315617
1-(2-butoxyethyl)-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315969
1-ethyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315525
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314970
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111315660
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111314112
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-(4-methyl-1,3-thiazol-2-yl)butyl]guanidine;hydroiodide
CID 111315295
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111315865

Frequently Asked Questions

What is the IUPAC name of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111315759) is 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCCCCCCCN(C)C.I.
What is the InChIKey of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is UILNSEGXBNCCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N5O.HI/c1-6-21-19(22-12-10-8-7-9-11-13-24(4)5)23-18-20(2,3)25-14-16-26-17-15-25;/h6-18H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 497.51 g/mol, XLogP of 2.78, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111315759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).