1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide

C17H25ClIN5 — CID 111772853

IUPAC1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1ccnc1C)NCc1cccc(Cl)c1.I
InChIInChI=1S/C17H24ClN5.HI/c1-14-20-9-11-23(14)10-4-3-8-21-17(19-2)22-13-15-6-5-7-16(18)12-15;/h5-7,9,11-12H,3-4,8,10,13H2,1-2H3,(H2,19,21,22);1H
InChIKeyVBLCWJOSJYVOMO-UHFFFAOYSA-N
MW461.78 g/mol
LogP3.61
Rot. Bonds7

About 1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide

1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111772853) has the molecular formula C17H25ClIN5 and a molecular weight of 461.78 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
PubChem CID111772853
Molecular FormulaC17H25ClIN5
Molecular Weight461.78 g/mol
Exact Mass461.08
IUPAC Name1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1ccnc1C)NCc1cccc(Cl)c1.I
InChIInChI=1S/C17H24ClN5.HI/c1-14-20-9-11-23(14)10-4-3-8-21-17(19-2)22-13-15-6-5-7-16(18)12-15;/h5-7,9,11-12H,3-4,8,10,13H2,1-2H3,(H2,19,21,22);1H
InChIKeyVBLCWJOSJYVOMO-UHFFFAOYSA-N
XLogP3.61
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.78
LogP ≤ 53.61
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-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111358603
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111774055
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418634
1-(3-indol-1-ylpropyl)-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111341959
1-[3-(benzimidazol-1-yl)propyl]-3-[(3-chlorophenyl)methyl]-2-methylguanidine
CID 111176464
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418635
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111773389
1-(2-methoxyethyl)-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111770568
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416950
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004748
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955654
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111200301

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide (CID 111772853) is 1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide is C/N=C(\NCCCCn1ccnc1C)NCc1cccc(Cl)c1.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
The InChIKey is VBLCWJOSJYVOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN5.HI/c1-14-20-9-11-23(14)10-4-3-8-21-17(19-2)22-13-15-6-5-7-16(18)12-15;/h5-7,9,11-12H,3-4,8,10,13H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 461.78 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111772853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).