1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

C17H17ClFIN4 — CID 111498246

IUPAC1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1cc(C#N)ccc1F.I
InChIInChI=1S/C17H16ClFN4.HI/c1-21-17(22-10-12-2-5-15(18)6-3-12)23-11-14-8-13(9-20)4-7-16(14)19;/h2-8H,10-11H2,1H3,(H2,21,22,23);1H
InChIKeyIMZOJEMQSRQGQQ-UHFFFAOYSA-N
MW458.71 g/mol
LogP3.83
Rot. Bonds4

About 1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide

1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111498246) has the molecular formula C17H17ClFIN4 and a molecular weight of 458.71 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111498246
Molecular FormulaC17H17ClFIN4
Molecular Weight458.71 g/mol
Exact Mass458.02
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(Cl)cc1)NCc1cc(C#N)ccc1F.I
InChIInChI=1S/C17H16ClFN4.HI/c1-21-17(22-10-12-2-5-15(18)6-3-12)23-11-14-8-13(9-20)4-7-16(14)19;/h2-8H,10-11H2,1H3,(H2,21,22,23);1H
InChIKeyIMZOJEMQSRQGQQ-UHFFFAOYSA-N
XLogP3.83
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.71
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111498868
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
CID 111521713
1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768236
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
1-[(2,5-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111782897
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
N-tert-butyl-2-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111498901
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111521588
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111498433
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111498487

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide (CID 111498246) is 1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1ccc(Cl)cc1)NCc1cc(C#N)ccc1F.I.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is IMZOJEMQSRQGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4.HI/c1-21-17(22-10-12-2-5-15(18)6-3-12)23-11-14-8-13(9-20)4-7-16(14)19;/h2-8H,10-11H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide?
1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 458.71 g/mol, XLogP of 3.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111498246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).