3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine

C23H38N4O — CID 109386195

IUPAC3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)N(C)CC1CCOC1
InChIInChI=1S/C23H38N4O/c1-4-24-23(26(3)16-22-12-14-28-18-22)25-15-20-8-10-21(11-9-20)17-27-13-6-5-7-19(27)2/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,24,25)
InChIKeyKNVTUXCDQGLGFW-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.49
Rot. Bonds7

About 3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine

3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386195) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386195
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)N(C)CC1CCOC1
InChIInChI=1S/C23H38N4O/c1-4-24-23(26(3)16-22-12-14-28-18-22)25-15-20-8-10-21(11-9-20)17-27-13-6-5-7-19(27)2/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,24,25)
InChIKeyKNVTUXCDQGLGFW-UHFFFAOYSA-N
XLogP3.49
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109386377
3-ethyl-1-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382037
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386227
3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386343
3-ethyl-1-methyl-2-[[4-(oxan-4-yloxymethyl)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384793
ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 109383415
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
3-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381923
3-ethyl-1-methyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382922
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381930
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382811

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109386195) is 3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\Cc1ccc(CN2CCCCC2C)cc1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is KNVTUXCDQGLGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-4-24-23(26(3)16-22-12-14-28-18-22)25-15-20-8-10-21(11-9-20)17-27-13-6-5-7-19(27)2/h8-11,19,22H,4-7,12-18H2,1-3H3,(H,24,25).
What are the key properties of 3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 386.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).