1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine

C22H27N5 — CID 111583546

IUPAC1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(C#N)c1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C22H27N5/c1-24-22(25-15-20-10-5-9-19(13-20)14-23)26-16-21-11-6-12-27(21)17-18-7-3-2-4-8-18/h2-5,7-10,13,21H,6,11-12,15-17H2,1H3,(H2,24,25,26)
InChIKeyQGHSIHOZEUDLIR-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.89
Rot. Bonds6

About 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine

1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine (PubChem CID 111583546) has the molecular formula C22H27N5 and a molecular weight of 361.49 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
PubChem CID111583546
Molecular FormulaC22H27N5
Molecular Weight361.49 g/mol
Exact Mass361.23
IUPAC Name1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine
SMILESC/N=C(/NCc1cccc(C#N)c1)NCC1CCCN1Cc1ccccc1
InChIInChI=1S/C22H27N5/c1-24-22(25-15-20-10-5-9-19(13-20)14-23)26-16-21-11-6-12-27(21)17-18-7-3-2-4-8-18/h2-5,7-10,13,21H,6,11-12,15-17H2,1H3,(H2,24,25,26)
InChIKeyQGHSIHOZEUDLIR-UHFFFAOYSA-N
XLogP2.89
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.89
H-Bond Donors ≤ 52
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

1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[3-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111583008
1-[(1-benzylpyrrolidin-2-yl)methyl]-2,3-dimethylguanidine
CID 111337614
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111583698
1-[(4-cyanophenyl)methyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111262225
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methylguanidine
CID 111582928
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111583819
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111583751
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111583082
1-[(1-benzylpiperidin-2-yl)methyl]-2,3-dimethylguanidine
CID 110920426
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine
CID 111261167
4-[[[N-[(1-benzylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111583824
1-[(1-benzylpyrrolidin-2-yl)methyl]-2-[(4-cyanophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111583731

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine (CID 111583546) is 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine is C/N=C(/NCc1cccc(C#N)c1)NCC1CCCN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine?
The InChIKey is QGHSIHOZEUDLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5/c1-24-22(25-15-20-10-5-9-19(13-20)14-23)26-16-21-11-6-12-27(21)17-18-7-3-2-4-8-18/h2-5,7-10,13,21H,6,11-12,15-17H2,1H3,(H2,24,25,26).
What are the key properties of 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine?
1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine has a molecular weight of 361.49 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-2-yl)methyl]-3-[(3-cyanophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111583546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).