2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide

C20H25IN4 — CID 111816765

IUPAC2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2ccc(N3CC=CC3)cc2)cc1.I
InChIInChI=1S/C20H24N4.HI/c1-2-16-5-9-18(10-6-16)23-20(21)22-15-17-7-11-19(12-8-17)24-13-3-4-14-24;/h3-12H,2,13-15H2,1H3,(H3,21,22,23);1H
InChIKeyOEUDVYWSYPZEMF-UHFFFAOYSA-N
MW448.35 g/mol
LogP4.17
Rot. Bonds5

About 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide

2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide (PubChem CID 111816765) has the molecular formula C20H25IN4 and a molecular weight of 448.35 g/mol. Its IUPAC name is 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
PubChem CID111816765
Molecular FormulaC20H25IN4
Molecular Weight448.35 g/mol
Exact Mass448.11
IUPAC Name2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2ccc(N3CC=CC3)cc2)cc1.I
InChIInChI=1S/C20H24N4.HI/c1-2-16-5-9-18(10-6-16)23-20(21)22-15-17-7-11-19(12-8-17)24-13-3-4-14-24;/h3-12H,2,13-15H2,1H3,(H3,21,22,23);1H
InChIKeyOEUDVYWSYPZEMF-UHFFFAOYSA-N
XLogP4.17
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 54.17
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-diethylphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816730
2-benzyl-1-[4-[4-[4-[(N'-benzylcarbamimidoyl)amino]phenyl]piperazin-1-yl]phenyl]guanidine;hydrochloride
CID 11757705
1-(3-chloro-4-methoxyphenyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816782
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-methylphenyl)guanidine
CID 111816282
1-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
1-(4-methylphenyl)-2-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111068488
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326
2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111052316
1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111063114
1-(4-butan-2-ylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111063065
1-(4-methoxyphenyl)-2-[[4-(4-methylpiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111805905
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1,3-diethylguanidine
CID 111456453

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide (CID 111816765) is 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide is CCc1ccc(N/C(N)=N/Cc2ccc(N3CC=CC3)cc2)cc1.I.
What is the InChIKey of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
The InChIKey is OEUDVYWSYPZEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4.HI/c1-2-16-5-9-18(10-6-16)23-20(21)22-15-17-7-11-19(12-8-17)24-13-3-4-14-24;/h3-12H,2,13-15H2,1H3,(H3,21,22,23);1H.
What are the key properties of 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide?
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide has a molecular weight of 448.35 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111816765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).