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

C22H28N4O2 — CID 111366783

IUPAC2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCOc1cccc(C)c1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H28N4O2/c1-17-5-3-6-20(15-17)28-14-12-24-22(23-2)25-16-18-8-10-19(11-9-18)26-13-4-7-21(26)27/h3,5-6,8-11,15H,4,7,12-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyYNWDFSMTVJDCOV-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.87
Rot. Bonds7

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

2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (PubChem CID 111366783) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
PubChem CID111366783
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
SMILESC/N=C(\NCCOc1cccc(C)c1)NCc1ccc(N2CCCC2=O)cc1
InChIInChI=1S/C22H28N4O2/c1-17-5-3-6-20(15-17)28-14-12-24-22(23-2)25-16-18-8-10-19(11-9-18)26-13-4-7-21(26)27/h3,5-6,8-11,15H,4,7,12-14,16H2,1-2H3,(H2,23,24,25)
InChIKeyYNWDFSMTVJDCOV-UHFFFAOYSA-N
XLogP2.87
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412906
2-[3-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111769150
1-[[4-(2-methoxyethoxy)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413462
2-methyl-1-[2-(4-methylphenyl)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111601627
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412766
1-[3-(3-methoxyphenyl)propyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412765
1-ethyl-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111413084
1-(2-tert-butylsulfinylethyl)-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111832364
1-butyl-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111151603
1-[[4-(2-methoxyethylamino)phenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111414041
2-methyl-1-[(3-methyl-2-pyridinyl)methyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111788878
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111412475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine (CID 111366783) is 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is C/N=C(\NCCOc1cccc(C)c1)NCc1ccc(N2CCCC2=O)cc1.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
The InChIKey is YNWDFSMTVJDCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-17-5-3-6-20(15-17)28-14-12-24-22(23-2)25-16-18-8-10-19(11-9-18)26-13-4-7-21(26)27/h3,5-6,8-11,15H,4,7,12-14,16H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine?
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine has a molecular weight of 380.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111366783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).