1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

C18H28IN5 — CID 110951907

IUPAC1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1cn[nH]c1C)N(C)Cc1ccccc1.I
InChIInChI=1S/C18H27N5.HI/c1-4-19-18(23(3)14-16-9-6-5-7-10-16)20-12-8-11-17-13-21-22-15(17)2;/h5-7,9-10,13H,4,8,11-12,14H2,1-3H3,(H,19,20)(H,21,22);1H
InChIKeyOPRAMDHDGHLSNU-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.37
Rot. Bonds7

About 1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 110951907) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID110951907
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCc1cn[nH]c1C)N(C)Cc1ccccc1.I
InChIInChI=1S/C18H27N5.HI/c1-4-19-18(23(3)14-16-9-6-5-7-10-16)20-12-8-11-17-13-21-22-15(17)2;/h5-7,9-10,13H,4,8,11-12,14H2,1-3H3,(H,19,20)(H,21,22);1H
InChIKeyOPRAMDHDGHLSNU-UHFFFAOYSA-N
XLogP3.37
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(2-phenylethyl)guanidine
CID 111135955
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111198662
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951479
1-benzyl-3-ethyl-1-methyl-2-(3-methylsulfanylpropyl)guanidine;hydroiodide
CID 111492587
1-benzyl-3-ethyl-1-methyl-2-(2-pyridin-3-ylethyl)guanidine
CID 110951910
1-benzyl-2-(3-benzylsulfonylpropyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951401
2-[3-(benzenesulfonyl)propyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110950747
1-benzyl-2-(2-ethoxyethyl)-3-ethyl-1-methylguanidine;hydroiodide
CID 110951991
1-benzyl-3-ethyl-1-methyl-2-(2-methylsulfonylethyl)guanidine
CID 110950928
2-[2-(1H-benzimidazol-2-yl)ethyl]-1-benzyl-3-ethyl-1-methylguanidine;hydroiodide
CID 110951253
N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111724171
1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 110951121

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (CID 110951907) is 1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCc1cn[nH]c1C)N(C)Cc1ccccc1.I.
What is the InChIKey of 1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is OPRAMDHDGHLSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-4-19-18(23(3)14-16-9-6-5-7-10-16)20-12-8-11-17-13-21-22-15(17)2;/h5-7,9-10,13H,4,8,11-12,14H2,1-3H3,(H,19,20)(H,21,22);1H.
What are the key properties of 1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethyl-1-methyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110951907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).