1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

C16H21ClF2IN5 — CID 111305460

IUPAC1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C16H20ClF2N5.HI/c1-3-20-16(22-10-14-21-7-8-24(14)15(18)19)23(2)11-12-5-4-6-13(17)9-12;/h4-9,15H,3,10-11H2,1-2H3,(H,20,22);1H
InChIKeyDQCUPCGHIFYNLP-UHFFFAOYSA-N
MW483.73 g/mol
LogP4.15
Rot. Bonds6

About 1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide

1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (PubChem CID 111305460) has the molecular formula C16H21ClF2IN5 and a molecular weight of 483.73 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
PubChem CID111305460
Molecular FormulaC16H21ClF2IN5
Molecular Weight483.73 g/mol
Exact Mass483.05
IUPAC Name1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1nccn1C(F)F)N(C)Cc1cccc(Cl)c1.I
InChIInChI=1S/C16H20ClF2N5.HI/c1-3-20-16(22-10-14-21-7-8-24(14)15(18)19)23(2)11-12-5-4-6-13(17)9-12;/h4-9,15H,3,10-11H2,1-2H3,(H,20,22);1H
InChIKeyDQCUPCGHIFYNLP-UHFFFAOYSA-N
XLogP4.15
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.73
LogP ≤ 54.15
H-Bond Donors ≤ 51
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

2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285481
1-[[4-(difluoromethoxy)phenyl]methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine
CID 111288049
1-[2-(4-chlorophenoxy)ethyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111308251
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111286046
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111305690
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine;hydroiodide
CID 111305252
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-prop-2-enylguanidine
CID 111305215
1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[(4-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111305253
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(2-ethylsulfonylethyl)-1-methylguanidine
CID 111305705
2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285825

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide (CID 111305460) is 1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is CCN/C(=N\Cc1nccn1C(F)F)N(C)Cc1cccc(Cl)c1.I.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
The InChIKey is DQCUPCGHIFYNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF2N5.HI/c1-3-20-16(22-10-14-21-7-8-24(14)15(18)19)23(2)11-12-5-4-6-13(17)9-12;/h4-9,15H,3,10-11H2,1-2H3,(H,20,22);1H.
What are the key properties of 1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide?
1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide has a molecular weight of 483.73 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111305460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).