1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C22H39IN4O3 — CID 111575342

IUPAC1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCC(c1ccc(C)o1)N1CCOCC1.I
InChIInChI=1S/C22H38N4O3.HI/c1-18-9-10-21(29-18)20(26-12-15-27-16-13-26)17-25-22(23-2)24-11-14-28-19-7-5-3-4-6-8-19;/h9-10,19-20H,3-8,11-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyAXPWAWKBZTZJLO-UHFFFAOYSA-N
MW534.48 g/mol
LogP3.48
Rot. Bonds8

About 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111575342) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111575342
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC Name1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCC(c1ccc(C)o1)N1CCOCC1.I
InChIInChI=1S/C22H38N4O3.HI/c1-18-9-10-21(29-18)20(26-12-15-27-16-13-26)17-25-22(23-2)24-11-14-28-19-7-5-3-4-6-8-19;/h9-10,19-20H,3-8,11-17H2,1-2H3,(H2,23,24,25);1H
InChIKeyAXPWAWKBZTZJLO-UHFFFAOYSA-N
XLogP3.48
TPSA71.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 53.48
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-cyclohexyloxypropyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111398268
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134062
1-(2-ethylbutyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111890832
2-methyl-1-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935140
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401586
2-methyl-1-(3-methylbutyl)-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110978482
1-(3-ethoxypropyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111223906
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111971820
4-ethoxy-N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]piperidine-1-carboximidamide
CID 111958663
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111181346
N'-methyl-N-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109447826
2-methyl-1-[2-(5-methylfuran-2-yl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine
CID 111284361

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111575342) is 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCC(c1ccc(C)o1)N1CCOCC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is AXPWAWKBZTZJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-18-9-10-21(29-18)20(26-12-15-27-16-13-26)17-25-22(23-2)24-11-14-28-19-7-5-3-4-6-8-19;/h9-10,19-20H,3-8,11-17H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-2-methyl-3-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 3.48, 8 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-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111575342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).