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

C22H25N7O — CID 111413298

IUPAC2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H25N7O/c1-23-22(26-14-18-6-10-20(11-7-18)29-16-24-15-27-29)25-13-17-4-8-19(9-5-17)28-12-2-3-21(28)30/h4-11,15-16H,2-3,12-14H2,1H3,(H2,23,25,26)
InChIKeyKWXXNFLKQLPIKG-UHFFFAOYSA-N
MW403.49 g/mol
LogP2.26
Rot. Bonds6

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

2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (PubChem CID 111413298) has the molecular formula C22H25N7O and a molecular weight of 403.49 g/mol. Its IUPAC name is 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
PubChem CID111413298
Molecular FormulaC22H25N7O
Molecular Weight403.49 g/mol
Exact Mass403.21
IUPAC Name2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1ccc(-n2cncn2)cc1
InChIInChI=1S/C22H25N7O/c1-23-22(26-14-18-6-10-20(11-7-18)29-16-24-15-27-29)25-13-17-4-8-19(9-5-17)28-12-2-3-21(28)30/h4-11,15-16H,2-3,12-14H2,1H3,(H2,23,25,26)
InChIKeyKWXXNFLKQLPIKG-UHFFFAOYSA-N
XLogP2.26
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
1-[[4-(diethylaminomethyl)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413863
2-methyl-1-[[4-(methylsulfonylmethyl)phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412963
1-[(4-cyanophenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412908
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982059
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413064
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-(2-pyrazol-1-ylethyl)guanidine
CID 111414112
2-methyl-1-[(4-nitrophenyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111413209
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111414178
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111002084
2-methyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412699

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine (CID 111413298) is 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(N2CCCC2=O)cc1)NCc1ccc(-n2cncn2)cc1.
What is the InChIKey of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
The InChIKey is KWXXNFLKQLPIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O/c1-23-22(26-14-18-6-10-20(11-7-18)29-16-24-15-27-29)25-13-17-4-8-19(9-5-17)28-12-2-3-21(28)30/h4-11,15-16H,2-3,12-14H2,1H3,(H2,23,25,26).
What are the key properties of 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine?
2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine has a molecular weight of 403.49 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-3-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111413298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).