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

C21H32N4O2 — CID 109386377

IUPAC3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N(C)CC1CCOC1
InChIInChI=1S/C21H32N4O2/c1-3-22-21(24(2)14-19-10-12-27-16-19)23-13-17-6-8-18(9-7-17)15-25-11-4-5-20(25)26/h6-9,19H,3-5,10-16H2,1-2H3,(H,22,23)
InChIKeyDSIAXAAKSHHZTD-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.24
Rot. Bonds7

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

3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 109386377) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID109386377
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N(C)CC1CCOC1
InChIInChI=1S/C21H32N4O2/c1-3-22-21(24(2)14-19-10-12-27-16-19)23-13-17-6-8-18(9-7-17)15-25-11-4-5-20(25)26/h6-9,19H,3-5,10-16H2,1-2H3,(H,22,23)
InChIKeyDSIAXAAKSHHZTD-UHFFFAOYSA-N
XLogP2.24
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.24
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-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 109385676
3-ethyl-1-methyl-2-[[4-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]-1-(oxolan-3-ylmethyl)guanidine
CID 109386195
3-ethyl-1-methyl-2-[(4-morpholin-4-ylphenyl)methyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382037
1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110950462
2-(2,3-dihydro-1H-inden-5-ylmethyl)-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109381902
ethyl 4-[[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]methyl]benzoate;hydroiodide
CID 109383415
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111287039
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
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-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381923

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 109386377) is 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N(C)CC1CCOC1.
What is the InChIKey of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is DSIAXAAKSHHZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-3-22-21(24(2)14-19-10-12-27-16-19)23-13-17-6-8-18(9-7-17)15-25-11-4-5-20(25)26/h6-9,19H,3-5,10-16H2,1-2H3,(H,22,23).
What are the key properties of 3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 372.51 g/mol, XLogP of 2.24, 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-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 109386377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).