1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

C16H18ClFN4 — CID 111853682

IUPAC1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cl)nc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C16H18ClFN4/c1-11-7-12(3-5-14(11)18)8-21-16(19-2)22-10-13-4-6-15(17)20-9-13/h3-7,9H,8,10H2,1-2H3,(H2,19,21,22)
InChIKeyIROYOPSTHMBPLB-UHFFFAOYSA-N
MW320.80 g/mol
LogP3.05
Rot. Bonds4

About 1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine

1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (PubChem CID 111853682) has the molecular formula C16H18ClFN4 and a molecular weight of 320.80 g/mol. Its IUPAC name is 1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
PubChem CID111853682
Molecular FormulaC16H18ClFN4
Molecular Weight320.80 g/mol
Exact Mass320.12
IUPAC Name1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(Cl)nc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C16H18ClFN4/c1-11-7-12(3-5-14(11)18)8-21-16(19-2)22-10-13-4-6-15(17)20-9-13/h3-7,9H,8,10H2,1-2H3,(H2,19,21,22)
InChIKeyIROYOPSTHMBPLB-UHFFFAOYSA-N
XLogP3.05
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine
CID 111853768
1-[(4-fluoro-3-methylphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893194
1-[[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111853295
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 110970917
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362744
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111853054
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524062
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501

Frequently Asked Questions

What is the IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine (CID 111853682) is 1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(Cl)nc1)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
The InChIKey is IROYOPSTHMBPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4/c1-11-7-12(3-5-14(11)18)8-21-16(19-2)22-10-13-4-6-15(17)20-9-13/h3-7,9H,8,10H2,1-2H3,(H2,19,21,22).
What are the key properties of 1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine?
1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine has a molecular weight of 320.80 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111853682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).