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

C24H41IN4O3 — CID 111576272

IUPAC1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccccc1OCCN1CCOCC1.I
InChIInChI=1S/C24H40N4O3.HI/c1-25-24(26-12-16-30-22-9-4-2-3-5-10-22)27-20-21-8-6-7-11-23(21)31-19-15-28-13-17-29-18-14-28;/h6-8,11,22H,2-5,9-10,12-20H2,1H3,(H2,25,26,27);1H
InChIKeyGECNZZXIRXAFFO-UHFFFAOYSA-N
MW560.52 g/mol
LogP3.42
Rot. Bonds10

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

1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111576272) has the molecular formula C24H41IN4O3 and a molecular weight of 560.52 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID111576272
Molecular FormulaC24H41IN4O3
Molecular Weight560.52 g/mol
Exact Mass560.22
IUPAC Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1ccccc1OCCN1CCOCC1.I
InChIInChI=1S/C24H40N4O3.HI/c1-25-24(26-12-16-30-22-9-4-2-3-5-10-22)27-20-21-8-6-7-11-23(21)31-19-15-28-13-17-29-18-14-28;/h6-8,11,22H,2-5,9-10,12-20H2,1H3,(H2,25,26,27);1H
InChIKeyGECNZZXIRXAFFO-UHFFFAOYSA-N
XLogP3.42
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.52
LogP ≤ 53.42
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-cyclopentyl-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110990264
1-(3-cyclohexyloxypropyl)-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374906
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 111217393
2-methyl-1-(2-methylsulfanylethyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111344200
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111277406
1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111576248
1-(3-methoxypropyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine
CID 110973903
1-(2-cycloheptyloxyethyl)-3-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111575430
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111407811
2-methyl-1-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193635
1-[(2-cyclopentyloxyphenyl)methyl]-2-methyl-3-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111375203
2-methyl-1-(2-methyl-2-methylsulfanylpropyl)-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111611677

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111576272) is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCc1ccccc1OCCN1CCOCC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GECNZZXIRXAFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N4O3.HI/c1-25-24(26-12-16-30-22-9-4-2-3-5-10-22)27-20-21-8-6-7-11-23(21)31-19-15-28-13-17-29-18-14-28;/h6-8,11,22H,2-5,9-10,12-20H2,1H3,(H2,25,26,27);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 560.52 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111576272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).