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

C22H39IN4O3 — CID 111946008

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCCN1CCOCC1)NCCCCOCC.I
InChIInChI=1S/C22H38N4O3.HI/c1-3-23-22(24-11-7-8-15-27-4-2)25-19-20-9-5-6-10-21(20)29-18-14-26-12-16-28-17-13-26;/h5-6,9-10H,3-4,7-8,11-19H2,1-2H3,(H2,23,24,25);1H
InChIKeyCVQNSMLYBOVAHW-UHFFFAOYSA-N
MW534.48 g/mol
LogP2.89
Rot. Bonds13

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

1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111946008) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111946008
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OCCN1CCOCC1)NCCCCOCC.I
InChIInChI=1S/C22H38N4O3.HI/c1-3-23-22(24-11-7-8-15-27-4-2)25-19-20-9-5-6-10-21(20)29-18-14-26-12-16-28-17-13-26;/h5-6,9-10H,3-4,7-8,11-19H2,1-2H3,(H2,23,24,25);1H
InChIKeyCVQNSMLYBOVAHW-UHFFFAOYSA-N
XLogP2.89
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 52.89
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

1,3-diethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110918578
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-propylguanidine
CID 111228035
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111388149
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417236
1-(3-ethoxypropyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111084097
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111360924
2-[[2-(cyclopropylmethoxy)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111577506
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111718879
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971630
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111665814
1-ethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188175

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111946008) is 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCCN1CCOCC1)NCCCCOCC.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CVQNSMLYBOVAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-3-23-22(24-11-7-8-15-27-4-2)25-19-20-9-5-6-10-21(20)29-18-14-26-12-16-28-17-13-26;/h5-6,9-10H,3-4,7-8,11-19H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 2.89, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111946008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).