1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C18H28IN5 — CID 111659327

IUPAC1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C18H27N5.HI/c1-5-19-18(21-13-17-9-10-22-23(17)4)20-12-15(3)16-8-6-7-14(2)11-16;/h6-11,15H,5,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyCYLLENPSFVXDSX-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.21
Rot. Bonds6

About 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111659327) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111659327
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccnn1C)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C18H27N5.HI/c1-5-19-18(21-13-17-9-10-22-23(17)4)20-12-15(3)16-8-6-7-14(2)11-16;/h6-11,15H,5,12-13H2,1-4H3,(H2,19,20,21);1H
InChIKeyCYLLENPSFVXDSX-UHFFFAOYSA-N
XLogP3.21
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.21
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-[2-(3-methylphenoxy)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111685944
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659493
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659715
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954798
1-(3,3-diphenylpropyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111233679
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111659337
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953786
1-ethyl-2,3-bis[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953417
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111659313
1-[2-(2,4-dimethylphenyl)ethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954772
1-(2-anilino-3-methylbutyl)-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954365
1-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethyl-2-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111953833

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111659327) is 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccnn1C)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is CYLLENPSFVXDSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-5-19-18(21-13-17-9-10-22-23(17)4)20-12-15(3)16-8-6-7-14(2)11-16;/h6-11,15H,5,12-13H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111659327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).