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

C23H38N4O — CID 109386343

IUPAC3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCC(C)CC2)c1)N(C)CC1CCOC1
InChIInChI=1S/C23H38N4O/c1-4-24-23(26(3)16-22-10-13-28-18-22)25-15-20-6-5-7-21(14-20)17-27-11-8-19(2)9-12-27/h5-7,14,19,22H,4,8-13,15-18H2,1-3H3,(H,24,25)
InChIKeyMENAFYIVEMZFQD-UHFFFAOYSA-N
MW386.58 g/mol
LogP3.35
Rot. Bonds7

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

3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine (PubChem CID 109386343) has the molecular formula C23H38N4O and a molecular weight of 386.58 g/mol. Its IUPAC name is 3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
PubChem CID109386343
Molecular FormulaC23H38N4O
Molecular Weight386.58 g/mol
Exact Mass386.30
IUPAC Name3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1cccc(CN2CCC(C)CC2)c1)N(C)CC1CCOC1
InChIInChI=1S/C23H38N4O/c1-4-24-23(26(3)16-22-10-13-28-18-22)25-15-20-6-5-7-21(14-20)17-27-11-8-19(2)9-12-27/h5-7,14,19,22H,4,8-13,15-18H2,1-3H3,(H,24,25)
InChIKeyMENAFYIVEMZFQD-UHFFFAOYSA-N
XLogP3.35
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 ≤ 53.35
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-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[3-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109386374
3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzamide
CID 109385718
3-ethyl-1-methyl-2-[(3-nitrophenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381824
3-ethyl-1-methyl-2-[[3-(2-methylpropoxy)phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109382102
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386195
3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386227
3-ethyl-1-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382037
1,2-dimethyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109381464
3-ethyl-1-methyl-2-[4-(4-methylpiperidin-1-yl)butyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386933
benzyl 3-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate
CID 109386839

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The IUPAC name of 3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine (CID 109386343) is 3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The canonical SMILES for 3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine is CCN/C(=N\Cc1cccc(CN2CCC(C)CC2)c1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
The InChIKey is MENAFYIVEMZFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O/c1-4-24-23(26(3)16-22-10-13-28-18-22)25-15-20-6-5-7-21(14-20)17-27-11-8-19(2)9-12-27/h5-7,14,19,22H,4,8-13,15-18H2,1-3H3,(H,24,25).
What are the key properties of 3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine?
3-ethyl-1-methyl-2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine has a molecular weight of 386.58 g/mol, XLogP of 3.35, 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-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine is sourced from PubChem (CID 109386343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).