1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C20H35IN4O3 — CID 111575786

IUPAC1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1cccnc1OCCOC.I
InChIInChI=1S/C20H34N4O3.HI/c1-21-20(23-12-13-26-18-9-5-3-4-6-10-18)24-16-17-8-7-11-22-19(17)27-15-14-25-2;/h7-8,11,18H,3-6,9-10,12-16H2,1-2H3,(H2,21,23,24);1H
InChIKeyGBOHXOHNNOLANR-UHFFFAOYSA-N
MW506.43 g/mol
LogP3.13
Rot. Bonds10

About 1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111575786) has the molecular formula C20H35IN4O3 and a molecular weight of 506.43 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111575786
Molecular FormulaC20H35IN4O3
Molecular Weight506.43 g/mol
Exact Mass506.18
IUPAC Name1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCOC1CCCCCC1)NCc1cccnc1OCCOC.I
InChIInChI=1S/C20H34N4O3.HI/c1-21-20(23-12-13-26-18-9-5-3-4-6-10-18)24-16-17-8-7-11-22-19(17)27-15-14-25-2;/h7-8,11,18H,3-6,9-10,12-16H2,1-2H3,(H2,21,23,24);1H
InChIKeyGBOHXOHNNOLANR-UHFFFAOYSA-N
XLogP3.13
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 53.13
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)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111396907
1-(3-cyclohexylpropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111947640
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111575525
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine
CID 110974087
1-(3-ethoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111222878
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180252
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276882
1-(2-cycloheptyloxyethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111576248
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111577205
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370093
1-(3-butoxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111239399
1-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine
CID 111276883

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111575786) is 1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCOC1CCCCCC1)NCc1cccnc1OCCOC.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GBOHXOHNNOLANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3.HI/c1-21-20(23-12-13-26-18-9-5-3-4-6-10-18)24-16-17-8-7-11-22-19(17)27-15-14-25-2;/h7-8,11,18H,3-6,9-10,12-16H2,1-2H3,(H2,21,23,24);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 506.43 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111575786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).