2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine

C22H28N4O — CID 111774144

IUPAC2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1cccc(OC)c1
InChIInChI=1S/C22H28N4O/c1-3-23-22(25-17-19-9-7-11-21(15-19)27-2)24-16-18-8-6-10-20(14-18)26-12-4-5-13-26/h4-11,14-15H,3,12-13,16-17H2,1-2H3,(H2,23,24,25)
InChIKeyPXPDQWJNPIZRRS-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.33
Rot. Bonds7

About 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111774144) has the molecular formula C22H28N4O and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111774144
Molecular FormulaC22H28N4O
Molecular Weight364.49 g/mol
Exact Mass364.23
IUPAC Name2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1cccc(OC)c1
InChIInChI=1S/C22H28N4O/c1-3-23-22(25-17-19-9-7-11-21(15-19)27-2)24-16-18-8-6-10-20(14-18)26-12-4-5-13-26/h4-11,14-15H,3,12-13,16-17H2,1-2H3,(H2,23,24,25)
InChIKeyPXPDQWJNPIZRRS-UHFFFAOYSA-N
XLogP3.33
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.33
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111773275
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-benzyl-2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-ethylguanidine;hydroiodide
CID 111770589
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111774029
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111773769
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249359
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-pentylguanidine
CID 111772088
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251362

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine (CID 111774144) is 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(N2CC=CC2)c1)NCc1cccc(OC)c1.
What is the InChIKey of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is PXPDQWJNPIZRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O/c1-3-23-22(25-17-19-9-7-11-21(15-19)27-2)24-16-18-8-6-10-20(14-18)26-12-4-5-13-26/h4-11,14-15H,3,12-13,16-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine?
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 364.49 g/mol, XLogP of 3.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111774144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).