2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide

C18H28IN5 — CID 111937514

IUPAC2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCCn1ccnc1.I
InChIInChI=1S/C18H27N5.HI/c1-4-20-18(21-8-5-10-23-11-9-19-14-23)22-13-17-7-6-15(2)12-16(17)3;/h6-7,9,11-12,14H,4-5,8,10,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyWBLUNUHAVXAUNO-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.26
Rot. Bonds7

About 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111937514) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111937514
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)NCCCn1ccnc1.I
InChIInChI=1S/C18H27N5.HI/c1-4-20-18(21-8-5-10-23-11-9-19-14-23)22-13-17-7-6-15(2)12-16(17)3;/h6-7,9,11-12,14H,4-5,8,10,13H2,1-3H3,(H2,20,21,22);1H
InChIKeyWBLUNUHAVXAUNO-UHFFFAOYSA-N
XLogP3.26
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(2-imidazol-1-ylethyl)guanidine
CID 111937717
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225204
1-ethyl-2-[(5-ethylthiophen-2-yl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111956534
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(3-imidazol-1-ylpropyl)guanidine
CID 111877809
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
CID 111202917
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-propylguanidine
CID 111228481
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111700652
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine
CID 111937787
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 111938458
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(3-imidazol-1-ylpropyl)guanidine
CID 109417756
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[2-(ethylsulfonylamino)ethyl]guanidine;hydroiodide
CID 111937778
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587277

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide (CID 111937514) is 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)NCCCn1ccnc1.I.
What is the InChIKey of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is WBLUNUHAVXAUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-4-20-18(21-8-5-10-23-11-9-19-14-23)22-13-17-7-6-15(2)12-16(17)3;/h6-7,9,11-12,14H,4-5,8,10,13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111937514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).