2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine

C22H30FN5 — CID 111265923

IUPAC2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1ccccc1F
InChIInChI=1S/C22H30FN5/c1-2-24-22(27-17-19-9-5-6-10-20(19)23)26-16-18-11-12-21(25-15-18)28-13-7-3-4-8-14-28/h5-6,9-12,15H,2-4,7-8,13-14,16-17H2,1H3,(H2,24,26,27)
InChIKeyHKTNAZDDLDYQMT-UHFFFAOYSA-N
MW383.52 g/mol
LogP3.86
Rot. Bonds6

About 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine (PubChem CID 111265923) has the molecular formula C22H30FN5 and a molecular weight of 383.52 g/mol. Its IUPAC name is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
PubChem CID111265923
Molecular FormulaC22H30FN5
Molecular Weight383.52 g/mol
Exact Mass383.25
IUPAC Name2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1ccccc1F
InChIInChI=1S/C22H30FN5/c1-2-24-22(27-17-19-9-5-6-10-20(19)23)26-16-18-11-12-21(25-15-18)28-13-7-3-4-8-14-28/h5-6,9-12,15H,2-4,7-8,13-14,16-17H2,1H3,(H2,24,26,27)
InChIKeyHKTNAZDDLDYQMT-UHFFFAOYSA-N
XLogP3.86
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-benzyl-3-ethylguanidine;hydroiodide
CID 110952121
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111852020
1-ethyl-3-[(2-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111217326
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111266778
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(6-methoxy-3-pyridinyl)methyl]guanidine
CID 111265103
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-tert-butyl-3-ethylguanidine;hydroiodide
CID 110964184
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416884
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111894124
1-ethyl-3-(2-phenylsulfanylethyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111373193

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
The IUPAC name of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine (CID 111265923) is 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine.
What is the SMILES notation for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
The canonical SMILES for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCCCC2)nc1)NCc1ccccc1F.
What is the InChIKey of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
The InChIKey is HKTNAZDDLDYQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5/c1-2-24-22(27-17-19-9-5-6-10-20(19)23)26-16-18-11-12-21(25-15-18)28-13-7-3-4-8-14-28/h5-6,9-12,15H,2-4,7-8,13-14,16-17H2,1H3,(H2,24,26,27).
What are the key properties of 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine?
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine has a molecular weight of 383.52 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-[(2-fluorophenyl)methyl]guanidine is sourced from PubChem (CID 111265923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).