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

C21H23N5O — CID 111412908

IUPAC1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C#N)cc1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H23N5O/c1-23-21(24-14-17-6-4-16(13-22)5-7-17)25-15-18-8-10-19(11-9-18)26-12-2-3-20(26)27/h4-11H,2-3,12,14-15H2,1H3,(H2,23,24,25)
InChIKeyABBSWZSFPNXIPB-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.55
Rot. Bonds5

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

1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111412908) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111412908
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(C#N)cc1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C21H23N5O/c1-23-21(24-14-17-6-4-16(13-22)5-7-17)25-15-18-8-10-19(11-9-18)26-12-2-3-20(26)27/h4-11H,2-3,12,14-15H2,1H3,(H2,23,24,25)
InChIKeyABBSWZSFPNXIPB-UHFFFAOYSA-N
XLogP2.55
TPSA80.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.55
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-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413209
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412963
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982059
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413462
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413753
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413863
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111002084
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111413298
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413064
1-butyl-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111151603

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111412908) is 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(C#N)cc1)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is ABBSWZSFPNXIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c1-23-21(24-14-17-6-4-16(13-22)5-7-17)25-15-18-8-10-19(11-9-18)26-12-2-3-20(26)27/h4-11H,2-3,12,14-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 361.45 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111412908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).