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

C21H37IN4O3 — CID 111406934

IUPAC1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCCCOCCOC.I
InChIInChI=1S/C21H36N4O3.HI/c1-3-22-21(23-8-5-11-27-15-14-26-2)24-17-19-6-4-7-20(16-19)18-25-9-12-28-13-10-25;/h4,6-7,16H,3,5,8-15,17-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyXSASBLPEBQLUIF-UHFFFAOYSA-N
MW520.46 g/mol
LogP2.24
Rot. Bonds12

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

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111406934) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111406934
Molecular FormulaC21H37IN4O3
Molecular Weight520.46 g/mol
Exact Mass520.19
IUPAC Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCCCOCCOC.I
InChIInChI=1S/C21H36N4O3.HI/c1-3-22-21(23-8-5-11-27-15-14-26-2)24-17-19-6-4-7-20(16-19)18-25-9-12-28-13-10-25;/h4,6-7,16H,3,5,8-15,17-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyXSASBLPEBQLUIF-UHFFFAOYSA-N
XLogP2.24
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-3-(3-methoxypropyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973252
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393138
1-ethyl-3-hexyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111160860
1-ethyl-3-(3-methoxypropyl)-2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110975953
1-ethyl-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-3-propylguanidine
CID 111227205
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-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768835
1-ethyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111643113
1-ethyl-3-(3-methoxypropyl)-2-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 110973663
1-ethyl-3-(3-methoxypropyl)-2-[[3-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110973908
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406976
1-ethyl-3-(2-methylsulfanylethyl)-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111346159

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111406934) is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(CN2CCOCC2)c1)NCCCOCCOC.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XSASBLPEBQLUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-3-22-21(23-8-5-11-27-15-14-26-2)24-17-19-6-4-7-20(16-19)18-25-9-12-28-13-10-25;/h4,6-7,16H,3,5,8-15,17-18H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 2.24, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[3-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111406934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).