2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

C21H34N4O2 — CID 109386297

IUPAC2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(OC2CCCCC2)c1)N(C)CC1CCOC1
InChIInChI=1S/C21H34N4O2/c1-3-22-21(25(2)15-18-10-12-26-16-18)24-14-17-9-11-23-20(13-17)27-19-7-5-4-6-8-19/h9,11,13,18-19H,3-8,10,12,14-16H2,1-2H3,(H,22,24)
InChIKeyHUQGBWLKVMWTAH-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.23
Rot. Bonds7

About 2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine

2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386297) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386297
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccnc(OC2CCCCC2)c1)N(C)CC1CCOC1
InChIInChI=1S/C21H34N4O2/c1-3-22-21(25(2)15-18-10-12-26-16-18)24-14-17-9-11-23-20(13-17)27-19-7-5-4-6-8-19/h9,11,13,18-19H,3-8,10,12,14-16H2,1-2H3,(H,22,24)
InChIKeyHUQGBWLKVMWTAH-UHFFFAOYSA-N
XLogP3.23
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109384410
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
2-[2-(4-cyclopentyloxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382802
3-ethyl-1-methyl-2-[[4-(oxan-4-yloxymethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384793
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
2-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382855
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386227
3-ethyl-1-methyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382102
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109386374
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382738
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382118
3-ethyl-2-(isoquinolin-1-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382737

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine (CID 109386297) is 2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccnc(OC2CCCCC2)c1)N(C)CC1CCOC1.
What is the InChIKey of 2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is HUQGBWLKVMWTAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2/c1-3-22-21(25(2)15-18-10-12-26-16-18)24-14-17-9-11-23-20(13-17)27-19-7-5-4-6-8-19/h9,11,13,18-19H,3-8,10,12,14-16H2,1-2H3,(H,22,24).
What are the key properties of 2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine?
2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 374.53 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexyloxy-4-pyridinyl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).