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

C21H36N4O3 — CID 111575525

IUPAC1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCCOC)NCCOC1CCCCCC1
InChIInChI=1S/C21H36N4O3/c1-3-22-21(24-13-14-27-19-10-6-4-5-7-11-19)25-17-18-9-8-12-23-20(18)28-16-15-26-2/h8-9,12,19H,3-7,10-11,13-17H2,1-2H3,(H2,22,24,25)
InChIKeyDTVZGKOCBJAFOD-UHFFFAOYSA-N
MW392.54 g/mol
LogP2.90
Rot. Bonds11

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

1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine (PubChem CID 111575525) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
PubChem CID111575525
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC Name1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1OCCOC)NCCOC1CCCCCC1
InChIInChI=1S/C21H36N4O3/c1-3-22-21(24-13-14-27-19-10-6-4-5-7-11-19)25-17-18-9-8-12-23-20(18)28-16-15-26-2/h8-9,12,19H,3-7,10-11,13-17H2,1-2H3,(H2,22,24,25)
InChIKeyDTVZGKOCBJAFOD-UHFFFAOYSA-N
XLogP2.90
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 52.90
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'}

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Related Compounds

1-(2-cycloheptyloxyethyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111575304
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111397901
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111397900
1-(2-cycloheptyloxyethyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111575786
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 110939194
1-cyclopropyl-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 110988171
2-[(2-butoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939813
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111209438
2-[(2-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111227974
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(4-methylcyclohexyl)guanidine
CID 111256837
1-(3-cyclohexyloxypropyl)-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111396907
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111576184

Frequently Asked Questions

What is the IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine (CID 111575525) is 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1cccnc1OCCOC)NCCOC1CCCCCC1.
What is the InChIKey of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
The InChIKey is DTVZGKOCBJAFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-3-22-21(24-13-14-27-19-10-6-4-5-7-11-19)25-17-18-9-8-12-23-20(18)28-16-15-26-2/h8-9,12,19H,3-7,10-11,13-17H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine?
1-(2-cycloheptyloxyethyl)-3-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine has a molecular weight of 392.54 g/mol, XLogP of 2.90, 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-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111575525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).