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

C21H26N4O — CID 111052619

IUPAC1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCc1ccc(N/C(N)=N/Cc2ccccc2CN2CCCC2=O)cc1
InChIInChI=1S/C21H26N4O/c1-2-16-9-11-19(12-10-16)24-21(22)23-14-17-6-3-4-7-18(17)15-25-13-5-8-20(25)26/h3-4,6-7,9-12H,2,5,8,13-15H2,1H3,(H3,22,23,24)
InChIKeyARAQWEWDESYTDO-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.30
Rot. Bonds6

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

1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (PubChem CID 111052619) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
PubChem CID111052619
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
SMILESCCc1ccc(N/C(N)=N/Cc2ccccc2CN2CCCC2=O)cc1
InChIInChI=1S/C21H26N4O/c1-2-16-9-11-19(12-10-16)24-21(22)23-14-17-6-3-4-7-18(17)15-25-13-5-8-20(25)26/h3-4,6-7,9-12H,2,5,8,13-15H2,1H3,(H3,22,23,24)
InChIKeyARAQWEWDESYTDO-UHFFFAOYSA-N
XLogP3.30
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.30
H-Bond Donors ≤ 52
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-(4-butan-2-ylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052576
1-tert-butyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052596
1-(3,4-dimethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111052599
1-butan-2-yl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110919796
1-(4-methylphenyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052504
1,1-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052600
1-cyclopropyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914906
1,3-diethyl-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110914902
2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-phenylguanidine
CID 110915327
1-(3,4-dimethylphenyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111052492
2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111071659
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111034472

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The IUPAC name of 1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine (CID 111052619) is 1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The canonical SMILES for 1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is CCc1ccc(N/C(N)=N/Cc2ccccc2CN2CCCC2=O)cc1.
What is the InChIKey of 1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
The InChIKey is ARAQWEWDESYTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-2-16-9-11-19(12-10-16)24-21(22)23-14-17-6-3-4-7-18(17)15-25-13-5-8-20(25)26/h3-4,6-7,9-12H,2,5,8,13-15H2,1H3,(H3,22,23,24).
What are the key properties of 1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine?
1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine has a molecular weight of 350.47 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine is sourced from PubChem (CID 111052619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).