1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide

C18H28IN5 — CID 111942606

IUPAC1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C18H27N5.HI/c1-15(2)7-6-10-21-18(19-3)22-13-16-8-4-5-9-17(16)23-12-11-20-14-23;/h4-5,8-9,11-12,14-15H,6-7,10,13H2,1-3H3,(H2,19,21,22);1H
InChIKeyCGYZXZPRTVMTMS-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.59
Rot. Bonds7

About 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide

1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide (PubChem CID 111942606) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
PubChem CID111942606
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCC(C)C)NCc1ccccc1-n1ccnc1.I
InChIInChI=1S/C18H27N5.HI/c1-15(2)7-6-10-21-18(19-3)22-13-16-8-4-5-9-17(16)23-12-11-20-14-23;/h4-5,8-9,11-12,14-15H,6-7,10,13H2,1-3H3,(H2,19,21,22);1H
InChIKeyCGYZXZPRTVMTMS-UHFFFAOYSA-N
XLogP3.59
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 ≤ 53.59
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

1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111627066
1-benzyl-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110954851
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359195
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111193923
1-(3-cyclohexyloxypropyl)-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111397048
1-[3-(azepan-1-yl)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111325304
1-[3-(cyclopropylmethoxy)propyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111390924
1-[(2-ethoxyphenyl)methyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111880778
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342353
1-[(2-imidazol-1-ylphenyl)methyl]-3-[3-(4-methoxyphenyl)butyl]-2-methylguanidine
CID 111640944
1-[2-(4-fluorophenyl)ethyl]-3-[(2-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111230379
1-[(2-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111237202

Frequently Asked Questions

What is the IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
The IUPAC name of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide (CID 111942606) is 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide is C/N=C(\NCCCC(C)C)NCc1ccccc1-n1ccnc1.I.
What is the InChIKey of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
The InChIKey is CGYZXZPRTVMTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-15(2)7-6-10-21-18(19-3)22-13-16-8-4-5-9-17(16)23-12-11-20-14-23;/h4-5,8-9,11-12,14-15H,6-7,10,13H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide?
1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine;hydroiodide is sourced from PubChem (CID 111942606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).