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

C24H35IN4O3 — CID 111277406

IUPAC2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccccc1OCCN1CCOCC1.I
InChIInChI=1S/C24H34N4O3.HI/c1-20-7-9-22(10-8-20)30-15-11-26-24(25-2)27-19-21-5-3-4-6-23(21)31-18-14-28-12-16-29-17-13-28;/h3-10H,11-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyFVTOTUFEFAAWMI-UHFFFAOYSA-N
MW554.47 g/mol
LogP3.07
Rot. Bonds10

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

2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111277406) has the molecular formula C24H35IN4O3 and a molecular weight of 554.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111277406
Molecular FormulaC24H35IN4O3
Molecular Weight554.47 g/mol
Exact Mass554.18
IUPAC Name2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccc(C)cc1)NCc1ccccc1OCCN1CCOCC1.I
InChIInChI=1S/C24H34N4O3.HI/c1-20-7-9-22(10-8-20)30-15-11-26-24(25-2)27-19-21-5-3-4-6-23(21)31-18-14-28-12-16-29-17-13-28;/h3-10H,11-19H2,1-2H3,(H2,25,26,27);1H
InChIKeyFVTOTUFEFAAWMI-UHFFFAOYSA-N
XLogP3.07
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.47
LogP ≤ 53.07
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-methoxypropyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 110973903
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111217393
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111026889
2-methyl-1-(2-methylsulfanylethyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111344200
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111576272
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374097
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111899129
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193635
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111611677
1-cyclopentyl-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110990264
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111845892
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276660

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111277406) is 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccc(C)cc1)NCc1ccccc1OCCN1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FVTOTUFEFAAWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O3.HI/c1-20-7-9-22(10-8-20)30-15-11-26-24(25-2)27-19-21-5-3-4-6-23(21)31-18-14-28-12-16-29-17-13-28;/h3-10H,11-19H2,1-2H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 554.47 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111277406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).