1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine

C22H28N4 — CID 111816730

IUPAC1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C22H28N4/c1-3-18-8-7-9-19(4-2)21(18)25-22(23)24-16-17-10-12-20(13-11-17)26-14-5-6-15-26/h5-13H,3-4,14-16H2,1-2H3,(H3,23,24,25)
InChIKeySCNBFQXXAPXDCA-UHFFFAOYSA-N
MW348.49 g/mol
LogP4.11
Rot. Bonds6

About 1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine

1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine (PubChem CID 111816730) has the molecular formula C22H28N4 and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
PubChem CID111816730
Molecular FormulaC22H28N4
Molecular Weight348.49 g/mol
Exact Mass348.23
IUPAC Name1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
SMILESCCc1cccc(CC)c1N/C(N)=N/Cc1ccc(N2CC=CC2)cc1
InChIInChI=1S/C22H28N4/c1-3-18-8-7-9-19(4-2)21(18)25-22(23)24-16-17-10-12-20(13-11-17)26-14-5-6-15-26/h5-13H,3-4,14-16H2,1-2H3,(H3,23,24,25)
InChIKeySCNBFQXXAPXDCA-UHFFFAOYSA-N
XLogP4.11
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111816765
2-[(4-cyanophenyl)methyl]-1-(2,6-diethylphenyl)guanidine
CID 111052309
1-(2,6-diethylphenyl)-2-[(3-fluoro-4-hydroxyphenyl)methyl]guanidine
CID 111817018
1-(2,6-diethylphenyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111053928
1-(2,6-diethylphenyl)-2-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111049127
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816782
1-(2,6-diethylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111065272
1-(2,6-diethylphenyl)-2-[(5,6-dimethyl-2-pyridinyl)methyl]guanidine
CID 122098664
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-methylphenyl)guanidine
CID 111816282
1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111063114
1-(2,6-diethylphenyl)-2-[(2-methyltetrazol-5-yl)methyl]guanidine;hydroiodide
CID 120603199
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1,3-diethylguanidine
CID 111456453

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The IUPAC name of 1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine (CID 111816730) is 1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine is CCc1cccc(CC)c1N/C(N)=N/Cc1ccc(N2CC=CC2)cc1.
What is the InChIKey of 1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
The InChIKey is SCNBFQXXAPXDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4/c1-3-18-8-7-9-19(4-2)21(18)25-22(23)24-16-17-10-12-20(13-11-17)26-14-5-6-15-26/h5-13H,3-4,14-16H2,1-2H3,(H3,23,24,25).
What are the key properties of 1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine?
1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine has a molecular weight of 348.49 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine is sourced from PubChem (CID 111816730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).