1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C21H32IN5 — CID 109470809

IUPAC1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC1(CC)CCC1.I
InChIInChI=1S/C21H31N5.HI/c1-3-21(9-6-10-21)16-25-20(23-4-2)24-14-18-7-5-8-19(13-18)15-26-12-11-22-17-26;/h5,7-8,11-13,17H,3-4,6,9-10,14-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyZZIIFEWDOCXRES-UHFFFAOYSA-N
MW481.43 g/mol
LogP4.18
Rot. Bonds8

About 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109470809) has the molecular formula C21H32IN5 and a molecular weight of 481.43 g/mol. Its IUPAC name is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109470809
Molecular FormulaC21H32IN5
Molecular Weight481.43 g/mol
Exact Mass481.17
IUPAC Name1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC1(CC)CCC1.I
InChIInChI=1S/C21H31N5.HI/c1-3-21(9-6-10-21)16-25-20(23-4-2)24-14-18-7-5-8-19(13-18)15-26-12-11-22-17-26;/h5,7-8,11-13,17H,3-4,6,9-10,14-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyZZIIFEWDOCXRES-UHFFFAOYSA-N
XLogP4.18
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.43
LogP ≤ 54.18
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[(2-imidazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109470851
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135408
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345168
1-ethyl-3-(2-ethylbutyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111891915
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111320203
1-[(4-chlorophenyl)methyl]-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111131715
1-ethyl-3-[2-(2-hydroxyethyl)pentyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111712056
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
CID 111709696
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626131
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948738
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851305
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 109470809) is 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC1(CC)CCC1.I.
What is the InChIKey of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ZZIIFEWDOCXRES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5.HI/c1-3-21(9-6-10-21)16-25-20(23-4-2)24-14-18-7-5-8-19(13-18)15-26-12-11-22-17-26;/h5,7-8,11-13,17H,3-4,6,9-10,14-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 481.43 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109470809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).