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

C21H26N4O — CID 110951460

IUPAC1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C21H26N4O/c1-22-21(24(2)16-18-7-4-3-5-8-18)23-15-17-10-12-19(13-11-17)25-14-6-9-20(25)26/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,22,23)
InChIKeyCXHJHSTZUUFNQD-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.02
Rot. Bonds5

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

1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 110951460) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID110951460
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)N(C)Cc1ccccc1
InChIInChI=1S/C21H26N4O/c1-22-21(24(2)16-18-7-4-3-5-8-18)23-15-17-10-12-19(13-11-17)25-14-6-9-20(25)26/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,22,23)
InChIKeyCXHJHSTZUUFNQD-UHFFFAOYSA-N
XLogP3.02
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.02
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

1-butyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111158056
N-benzyl-N-methyl-2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
CID 27666071
1-[2-(dimethylamino)-3-phenylpropyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413111
1,2-dimethyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-[(4-piperidin-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111414525
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413863
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111342361
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111289203
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111305930
N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-4-phenylpiperazine-1-carboximidamide;hydroiodide
CID 110961650
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111171552

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 110951460) is 1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is CXHJHSTZUUFNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-22-21(24(2)16-18-7-4-3-5-8-18)23-15-17-10-12-19(13-11-17)25-14-6-9-20(25)26/h3-5,7-8,10-13H,6,9,14-16H2,1-2H3,(H,22,23).
What are the key properties of 1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 350.47 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2-dimethyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 110951460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).