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

C21H37IN4O — CID 111160860

IUPAC1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1cccc(CN2CCOCC2)c1)NCC.I
InChIInChI=1S/C21H36N4O.HI/c1-3-5-6-7-11-23-21(22-4-2)24-17-19-9-8-10-20(16-19)18-25-12-14-26-15-13-25;/h8-10,16H,3-7,11-15,17-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyQYWLOYIWKQIIKY-UHFFFAOYSA-N
MW488.46 g/mol
LogP3.77
Rot. Bonds10

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

1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111160860) has the molecular formula C21H37IN4O and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111160860
Molecular FormulaC21H37IN4O
Molecular Weight488.46 g/mol
Exact Mass488.20
IUPAC Name1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1cccc(CN2CCOCC2)c1)NCC.I
InChIInChI=1S/C21H36N4O.HI/c1-3-5-6-7-11-23-21(22-4-2)24-17-19-9-8-10-20(16-19)18-25-12-14-26-15-13-25;/h8-10,16H,3-7,11-15,17-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyQYWLOYIWKQIIKY-UHFFFAOYSA-N
XLogP3.77
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
1-ethyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130155
1-ethyl-3-hexyl-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111161915
1-ethyl-3-(3-methoxypropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973252
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111188097
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111406934
1-ethyl-3-(2-methylsulfanylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111346159
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393138
1-tert-butyl-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110964269
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111665551
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193149
1-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151367

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111160860) is 1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCCCCCN/C(=N/Cc1cccc(CN2CCOCC2)c1)NCC.I.
What is the InChIKey of 1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is QYWLOYIWKQIIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O.HI/c1-3-5-6-7-11-23-21(22-4-2)24-17-19-9-8-10-20(16-19)18-25-12-14-26-15-13-25;/h8-10,16H,3-7,11-15,17-18H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 488.46 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111160860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).