1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide

C19H30IN5 — CID 111694513

IUPAC1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCCn1ccnc1)c1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-4-19(5-2,17-9-7-6-8-10-17)15-23-18(20-3)22-12-14-24-13-11-21-16-24;/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H2,20,22,23);1H
InChIKeyGWKKNCVAXUPDPS-UHFFFAOYSA-N
MW455.39 g/mol
LogP3.42
Rot. Bonds8

About 1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide

1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide (PubChem CID 111694513) has the molecular formula C19H30IN5 and a molecular weight of 455.39 g/mol. Its IUPAC name is 1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
PubChem CID111694513
Molecular FormulaC19H30IN5
Molecular Weight455.39 g/mol
Exact Mass455.15
IUPAC Name1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
SMILESCCC(CC)(CN/C(=N/C)NCCn1ccnc1)c1ccccc1.I
InChIInChI=1S/C19H29N5.HI/c1-4-19(5-2,17-9-7-6-8-10-17)15-23-18(20-3)22-12-14-24-13-11-21-16-24;/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H2,20,22,23);1H
InChIKeyGWKKNCVAXUPDPS-UHFFFAOYSA-N
XLogP3.42
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.39
LogP ≤ 53.42
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-(2-imidazol-1-ylethyl)-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111373682
1-(2-imidazol-1-ylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198866
1-[2-(2-chlorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111882335
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989750
1-(2-ethyl-2-phenylbutyl)-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 111491715
1-[3-(N-ethylanilino)propyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine
CID 111390427
1-[2-(2-fluorophenyl)ethyl]-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide
CID 111362958
N-[2-[[N-(2-ethyl-2-phenylbutyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111694422
1-(2-ethyl-2-phenylbutyl)-2,3-dimethylguanidine;hydroiodide
CID 111465793
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135288
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111694424
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111494061

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide (CID 111694513) is 1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide is CCC(CC)(CN/C(=N/C)NCCn1ccnc1)c1ccccc1.I.
What is the InChIKey of 1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
The InChIKey is GWKKNCVAXUPDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5.HI/c1-4-19(5-2,17-9-7-6-8-10-17)15-23-18(20-3)22-12-14-24-13-11-21-16-24;/h6-11,13,16H,4-5,12,14-15H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide?
1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 455.39 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-phenylbutyl)-3-(2-imidazol-1-ylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111694513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).