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

C17H26N4O — CID 111031866

IUPAC2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCC(=O)N1CCCC1
InChIInChI=1S/C17H26N4O/c1-20(2)17(19-14-15-8-4-3-5-9-15)18-11-10-16(22)21-12-6-7-13-21/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,18,19)
InChIKeyUYNQOOONHSCJFF-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.71
Rot. Bonds5

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

2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (PubChem CID 111031866) has the molecular formula C17H26N4O and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
PubChem CID111031866
Molecular FormulaC17H26N4O
Molecular Weight302.42 g/mol
Exact Mass302.21
IUPAC Name2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
SMILESCN(C)/C(=N\Cc1ccccc1)NCCC(=O)N1CCCC1
InChIInChI=1S/C17H26N4O/c1-20(2)17(19-14-15-8-4-3-5-9-15)18-11-10-16(22)21-12-6-7-13-21/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,18,19)
InChIKeyUYNQOOONHSCJFF-UHFFFAOYSA-N
XLogP1.71
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.71
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-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111040318
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-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
methyl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate;hydroiodide
CID 111063956
2-benzyl-1,1-dimethyl-3-(2-phenylethyl)guanidine
CID 111022931
propan-2-yl 3-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]propanoate
CID 111037142
N-[2-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]ethyl]-2-chlorobenzamide
CID 111043356
ethyl 4-[(N'-benzyl-N,N-dimethylcarbamimidoyl)amino]butanoate;hydroiodide
CID 111025673
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-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The IUPAC name of 2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine (CID 111031866) is 2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine.
What is the SMILES notation for 2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The canonical SMILES for 2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is CN(C)/C(=N\Cc1ccccc1)NCCC(=O)N1CCCC1.
What is the InChIKey of 2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
The InChIKey is UYNQOOONHSCJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O/c1-20(2)17(19-14-15-8-4-3-5-9-15)18-11-10-16(22)21-12-6-7-13-21/h3-5,8-9H,6-7,10-14H2,1-2H3,(H,18,19).
What are the key properties of 2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine?
2-benzyl-1,1-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine has a molecular weight of 302.42 g/mol, XLogP of 1.71, 5 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-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine is sourced from PubChem (CID 111031866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).