1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine

C23H27F2N5O — CID 111993239

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(C#N)ccc1F)NC1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C23H27F2N5O/c1-27-23(28-14-18-11-16(13-26)3-5-20(18)24)29-19-7-9-30(10-8-19)15-17-4-6-22(31-2)21(25)12-17/h3-6,11-12,19H,7-10,14-15H2,1-2H3,(H2,27,28,29)
InChIKeyKZMWUXWSRHCLBY-UHFFFAOYSA-N
MW427.50 g/mol
LogP3.17
Rot. Bonds6

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine

1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine (PubChem CID 111993239) has the molecular formula C23H27F2N5O and a molecular weight of 427.50 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine
PubChem CID111993239
Molecular FormulaC23H27F2N5O
Molecular Weight427.50 g/mol
Exact Mass427.22
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine
SMILESC/N=C(\NCc1cc(C#N)ccc1F)NC1CCN(Cc2ccc(OC)c(F)c2)CC1
InChIInChI=1S/C23H27F2N5O/c1-27-23(28-14-18-11-16(13-26)3-5-20(18)24)29-19-7-9-30(10-8-19)15-17-4-6-22(31-2)21(25)12-17/h3-6,11-12,19H,7-10,14-15H2,1-2H3,(H2,27,28,29)
InChIKeyKZMWUXWSRHCLBY-UHFFFAOYSA-N
XLogP3.17
TPSA72.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylguanidine;hydroiodide
CID 111992392
2-[4-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]piperidin-1-yl]-N-propylacetamide
CID 111992753
1-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 110054867
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111498868
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111521588
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-[(5-cyano-2-fluorophenyl)methyl]-3-[2-(3,4-diethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111498433
1-[(4-cyano-2-fluorophenyl)methyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111768236
1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111498246
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
1-[(5-cyano-2-fluorophenyl)methyl]-3-(1,1-dioxothiolan-3-yl)-2-methylguanidine
CID 111498263

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine (CID 111993239) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine is C/N=C(\NCc1cc(C#N)ccc1F)NC1CCN(Cc2ccc(OC)c(F)c2)CC1.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine?
The InChIKey is KZMWUXWSRHCLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N5O/c1-27-23(28-14-18-11-16(13-26)3-5-20(18)24)29-19-7-9-30(10-8-19)15-17-4-6-22(31-2)21(25)12-17/h3-6,11-12,19H,7-10,14-15H2,1-2H3,(H2,27,28,29).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine?
1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine has a molecular weight of 427.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-4-yl]-2-methylguanidine is sourced from PubChem (CID 111993239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).