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

C23H30N4O — CID 110950462

IUPAC1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C23H30N4O/c1-3-24-23(26(2)17-20-8-5-4-6-9-20)25-16-19-11-13-21(14-12-19)18-27-15-7-10-22(27)28/h4-6,8-9,11-14H,3,7,10,15-18H2,1-2H3,(H,24,25)
InChIKeyZCDKXOWEAKBXGL-UHFFFAOYSA-N
MW378.52 g/mol
LogP3.41
Rot. Bonds7

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

1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 110950462) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID110950462
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C23H30N4O/c1-3-24-23(26(2)17-20-8-5-4-6-9-20)25-16-19-11-13-21(14-12-19)18-27-15-7-10-22(27)28/h4-6,8-9,11-14H,3,7,10,15-18H2,1-2H3,(H,24,25)
InChIKeyZCDKXOWEAKBXGL-UHFFFAOYSA-N
XLogP3.41
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2-methylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111287039
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111272048
1-[(4-ethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111275092
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111271226
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111296713
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109386377
1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111296715
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635443
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine
CID 111372647
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109418435
1-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372646
4-[[[[benzyl(methyl)amino]-(ethylamino)methylidene]amino]methyl]-N,N-diethylbenzamide
CID 110950330

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 110950462) is 1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(CN2CCCC2=O)cc1)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is ZCDKXOWEAKBXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c1-3-24-23(26(2)17-20-8-5-4-6-9-20)25-16-19-11-13-21(14-12-19)18-27-15-7-10-22(27)28/h4-6,8-9,11-14H,3,7,10,15-18H2,1-2H3,(H,24,25).
What are the key properties of 1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 378.52 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-methyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 110950462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).