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

C21H34IN5O — CID 111709696

IUPAC1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C21H33N5O.HI/c1-6-23-20(25-14-19(27-5)21(2,3)4)24-13-17-8-7-9-18(12-17)15-26-11-10-22-16-26;/h7-12,16,19H,6,13-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyTWLXNMFCLNJVCV-UHFFFAOYSA-N
MW499.44 g/mol
LogP3.67
Rot. Bonds8

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

1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide (PubChem CID 111709696) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
PubChem CID111709696
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC(OC)C(C)(C)C.I
InChIInChI=1S/C21H33N5O.HI/c1-6-23-20(25-14-19(27-5)21(2,3)4)24-13-17-8-7-9-18(12-17)15-26-11-10-22-16-26;/h7-12,16,19H,6,13-15H2,1-5H3,(H2,23,24,25);1H
InChIKeyTWLXNMFCLNJVCV-UHFFFAOYSA-N
XLogP3.67
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2-ethylbutyl)-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111891915
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-phenylpropyl)guanidine
CID 111342919
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-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948738
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-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-(4-ethoxybutyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111946116
1-ethyl-3-[(1-ethylcyclobutyl)methyl]-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109470809
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111222291
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851305

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide (CID 111709696) is 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2)c1)NCC(OC)C(C)(C)C.I.
What is the InChIKey of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
The InChIKey is TWLXNMFCLNJVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-6-23-20(25-14-19(27-5)21(2,3)4)24-13-17-8-7-9-18(12-17)15-26-11-10-22-16-26;/h7-12,16,19H,6,13-15H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide?
1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxy-3,3-dimethylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111709696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).