2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide

C22H31IN4O2 — CID 111084976

IUPAC2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C22H30N4O2.HI/c23-22(24-11-6-13-26-14-17-27-18-15-26)25-12-16-28-21-10-5-4-9-20(21)19-7-2-1-3-8-19;/h1-5,7-10H,6,11-18H2,(H3,23,24,25);1H
InChIKeyYXRACIXTXYHTCB-UHFFFAOYSA-N
MW510.42 g/mol
LogP2.98
Rot. Bonds9

About 2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide

2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide (PubChem CID 111084976) has the molecular formula C22H31IN4O2 and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
PubChem CID111084976
Molecular FormulaC22H31IN4O2
Molecular Weight510.42 g/mol
Exact Mass510.15
IUPAC Name2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NCCOc1ccccc1-c1ccccc1
InChIInChI=1S/C22H30N4O2.HI/c23-22(24-11-6-13-26-14-17-27-18-15-26)25-12-16-28-21-10-5-4-9-20(21)19-7-2-1-3-8-19;/h1-5,7-10H,6,11-18H2,(H3,23,24,25);1H
InChIKeyYXRACIXTXYHTCB-UHFFFAOYSA-N
XLogP2.98
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 52.98
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-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111036224
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylethoxy)propyl]guanidine;hydroiodide
CID 111074310
1-[2-(3-chlorophenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111071441
2-(3-morpholin-4-ylpropyl)-1-[4-(2-phenylethoxy)butyl]guanidine;hydroiodide
CID 111068945
1-(3-morpholin-4-ylpropyl)-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018535
2-methyl-1-[2-(2-phenylphenoxy)ethyl]guanidine
CID 110917179
1-[4-(N-methylanilino)butyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111078602
1-ethyl-2-(3-morpholin-4-ylpropyl)-3-(2-phenoxyethyl)guanidine
CID 110972471
1-[2-(azepan-1-yl)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111057007
1-[2-(2,3-dichlorophenoxy)ethyl]-3-ethyl-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971520
2-(4-morpholin-4-ylbutyl)-1-(2-pyridin-2-ylethyl)guanidine
CID 111059887
1-[2-[benzyl(methyl)amino]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 111078725

Frequently Asked Questions

What is the IUPAC name of 2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide (CID 111084976) is 2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide is I.N/C(=N\CCCN1CCOCC1)NCCOc1ccccc1-c1ccccc1.
What is the InChIKey of 2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
The InChIKey is YXRACIXTXYHTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2.HI/c23-22(24-11-6-13-26-14-17-27-18-15-26)25-12-16-28-21-10-5-4-9-20(21)19-7-2-1-3-8-19;/h1-5,7-10H,6,11-18H2,(H3,23,24,25);1H.
What are the key properties of 2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide?
2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide has a molecular weight of 510.42 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylpropyl)-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111084976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).