2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

C23H38N4O3 — CID 111646398

IUPAC2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NCCCOCC1CCOC1
InChIInChI=1S/C23H38N4O3/c1-2-24-23(25-12-6-13-28-17-20-11-14-29-18-20)27-16-19-9-10-22(26-15-19)30-21-7-4-3-5-8-21/h9-10,15,20-21H,2-8,11-14,16-18H2,1H3,(H2,24,25,27)
InChIKeyLCTLJHJFEDLQFE-UHFFFAOYSA-N
MW418.58 g/mol
LogP3.29
Rot. Bonds11

About 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine

2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (PubChem CID 111646398) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
PubChem CID111646398
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NCCCOCC1CCOC1
InChIInChI=1S/C23H38N4O3/c1-2-24-23(25-12-6-13-28-17-20-11-14-29-18-20)27-16-19-9-10-22(26-15-19)30-21-7-4-3-5-8-21/h9-10,15,20-21H,2-8,11-14,16-18H2,1H3,(H2,24,25,27)
InChIKeyLCTLJHJFEDLQFE-UHFFFAOYSA-N
XLogP3.29
TPSA77.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 53.29
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-ethyl-2-[(6-methoxy-3-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647652
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647920
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647919
1-[(6-cyclohexyloxy-3-pyridinyl)methyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111644469
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187727
1-ethyl-2-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644702
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647341
1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111646472
1-ethyl-2-[(2-methoxy-4-pyridinyl)methyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645833
2-[(6-cyclopentyloxy-3-pyridinyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111178474
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]guanidine
CID 111392863
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906347

Frequently Asked Questions

What is the IUPAC name of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The IUPAC name of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine (CID 111646398) is 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine.
What is the SMILES notation for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The canonical SMILES for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is CCN/C(=N\Cc1ccc(OC2CCCCC2)nc1)NCCCOCC1CCOC1.
What is the InChIKey of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
The InChIKey is LCTLJHJFEDLQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-2-24-23(25-12-6-13-28-17-20-11-14-29-18-20)27-16-19-9-10-22(26-15-19)30-21-7-4-3-5-8-21/h9-10,15,20-21H,2-8,11-14,16-18H2,1H3,(H2,24,25,27).
What are the key properties of 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine?
2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine has a molecular weight of 418.58 g/mol, XLogP of 3.29, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-cyclohexyloxy-3-pyridinyl)methyl]-1-ethyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111646398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).