2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

C16H24N4O — CID 111040318

IUPAC2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(=O)N1CCCC1
InChIInChI=1S/C16H24N4O/c1-19(2)16(17-12-14-8-4-3-5-9-14)18-13-15(21)20-10-6-7-11-20/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,17,18)
InChIKeyKOECHFJQQNFKRQ-UHFFFAOYSA-N
MW288.39 g/mol
LogP1.32
Rot. Bonds4

About 2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine

2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (PubChem CID 111040318) has the molecular formula C16H24N4O and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
PubChem CID111040318
Molecular FormulaC16H24N4O
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC Name2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCC(=O)N1CCCC1
InChIInChI=1S/C16H24N4O/c1-19(2)16(17-12-14-8-4-3-5-9-14)18-13-15(21)20-10-6-7-11-20/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,17,18)
InChIKeyKOECHFJQQNFKRQ-UHFFFAOYSA-N
XLogP1.32
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 51.32
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

2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111031866
2-benzyl-1,1-dimethyl-3-[6-[4-(3-methylbutanoyl)piperazin-1-yl]-6-oxohexyl]guanidine
CID 111098613
2-benzyl-1,1-dimethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111036891
3-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-1,1-dimethylguanidine
CID 75364745
2-benzyl-3-(2,2-difluoroethyl)-1,1-dimethylguanidine;hydroiodide
CID 111757669
2-benzyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,1-dimethylguanidine;hydroiodide
CID 111072414
3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]-N,N-dimethylpropanamide
CID 111068269
2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
CID 111058335
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111285361
2-(N-methylanilino)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 47145142
1-[4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111060575

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine (CID 111040318) is 2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is CN(C)/C(=N\Cc1ccccc1)NCC(=O)N1CCCC1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
The InChIKey is KOECHFJQQNFKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-19(2)16(17-12-14-8-4-3-5-9-14)18-13-15(21)20-10-6-7-11-20/h3-5,8-9H,6-7,10-13H2,1-2H3,(H,17,18).
What are the key properties of 2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine?
2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine has a molecular weight of 288.39 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1-dimethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine is sourced from PubChem (CID 111040318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).