1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

C21H37IN4O3 — CID 111576184

IUPAC1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)NCCOC1CCCCCC1.I
InChIInChI=1S/C21H36N4O3.HI/c1-3-22-21(23-12-13-27-19-8-6-4-5-7-9-19)25-17-18-10-11-20(24-16-18)28-15-14-26-2;/h10-11,16,19H,3-9,12-15,17H2,1-2H3,(H2,22,23,25);1H
InChIKeyQJIJIUSWQILYRA-UHFFFAOYSA-N
MW520.46 g/mol
LogP3.52
Rot. Bonds11

About 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide

1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (PubChem CID 111576184) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
PubChem CID111576184
Molecular FormulaC21H37IN4O3
Molecular Weight520.46 g/mol
Exact Mass520.19
IUPAC Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(OCCOC)nc1)NCCOC1CCCCCC1.I
InChIInChI=1S/C21H36N4O3.HI/c1-3-22-21(23-12-13-27-19-8-6-4-5-7-9-19)25-17-18-10-11-20(24-16-18)28-15-14-26-2;/h10-11,16,19H,3-9,12-15,17H2,1-2H3,(H2,22,23,25);1H
InChIKeyQJIJIUSWQILYRA-UHFFFAOYSA-N
XLogP3.52
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 53.52
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-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111392863
1-ethyl-3-(2-methoxyethyl)-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110942461
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111575525
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111576333
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111882608
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111404456
2-[(4-cyanophenyl)methyl]-1-(2-cycloheptyloxyethyl)-3-ethylguanidine;hydroiodide
CID 111576198
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111531925
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111575230
1-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[(4-methoxyphenyl)methyl]guanidine
CID 111181787
1-(3-cyclopentylpropyl)-3-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111946372
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111986030

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide (CID 111576184) is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OCCOC)nc1)NCCOC1CCCCCC1.I.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
The InChIKey is QJIJIUSWQILYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-3-22-21(23-12-13-27-19-8-6-4-5-7-9-19)25-17-18-10-11-20(24-16-18)28-15-14-26-2;/h10-11,16,19H,3-9,12-15,17H2,1-2H3,(H2,22,23,25);1H.
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide?
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 3.52, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111576184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).