2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C20H30FN5 — CID 111767263

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)NCCCN1CCCCC1C
InChIInChI=1S/C20H30FN5/c1-3-23-20(24-10-6-12-26-11-5-4-7-16(26)2)25-15-18-9-8-17(14-22)13-19(18)21/h8-9,13,16H,3-7,10-12,15H2,1-2H3,(H2,23,24,25)
InChIKeyQXZROOQOIVPCCW-UHFFFAOYSA-N
MW359.49 g/mol
LogP3.02
Rot. Bonds7

About 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine

2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 111767263) has the molecular formula C20H30FN5 and a molecular weight of 359.49 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID111767263
Molecular FormulaC20H30FN5
Molecular Weight359.49 g/mol
Exact Mass359.25
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C#N)cc1F)NCCCN1CCCCC1C
InChIInChI=1S/C20H30FN5/c1-3-23-20(24-10-6-12-26-11-5-4-7-16(26)2)25-15-18-9-8-17(14-22)13-19(18)21/h8-9,13,16H,3-7,10-12,15H2,1-2H3,(H2,23,24,25)
InChIKeyQXZROOQOIVPCCW-UHFFFAOYSA-N
XLogP3.02
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.02
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'}

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Related Compounds

2-[(3-cyanophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371321
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111760692
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111763357
2-[(4-cyano-2-fluorophenyl)methyl]-1-cyclohexyl-3-ethylguanidine
CID 111758832
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111370453
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 111231769
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]urea
CID 95317337
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371367
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-oxoazepan-1-yl)propyl]guanidine
CID 111498770
1-ethyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methyl]-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111371567
1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]-2-(quinolin-4-ylmethyl)guanidine
CID 111969013

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 111767263) is 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CCN/C(=N\Cc1ccc(C#N)cc1F)NCCCN1CCCCC1C.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is QXZROOQOIVPCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5/c1-3-23-20(24-10-6-12-26-11-5-4-7-16(26)2)25-15-18-9-8-17(14-22)13-19(18)21/h8-9,13,16H,3-7,10-12,15H2,1-2H3,(H2,23,24,25).
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 359.49 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 111767263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).