1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

C22H30FN5O — CID 111678638

IUPAC1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C22H30FN5O/c1-3-24-22(26-14-17(2)29-20-9-7-19(23)8-10-20)27-16-18-6-11-21(25-15-18)28-12-4-5-13-28/h6-11,15,17H,3-5,12-14,16H2,1-2H3,(H2,24,26,27)
InChIKeyFBWKDEDDKKKVIN-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.34
Rot. Bonds8

About 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine

1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111678638) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
PubChem CID111678638
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C22H30FN5O/c1-3-24-22(26-14-17(2)29-20-9-7-19(23)8-10-20)27-16-18-6-11-21(25-15-18)28-12-4-5-13-28/h6-11,15,17H,3-5,12-14,16H2,1-2H3,(H2,24,26,27)
InChIKeyFBWKDEDDKKKVIN-UHFFFAOYSA-N
XLogP3.34
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.34
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

2-[(6-chloro-3-pyridinyl)methyl]-1-ethyl-3-[2-(4-fluorophenoxy)propyl]guanidine
CID 111678324
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1,3-diethylguanidine;hydroiodide
CID 110925737
1-ethyl-3-propan-2-yl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111127196
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111183940
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111678770
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111971180
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020697
1-ethyl-3-(5-methylhexan-2-yl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111204124
1-ethyl-3-(2-phenylsulfanylpropyl)-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111677435
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-[2-(2-butoxyethoxy)ethyl]-3-ethylguanidine
CID 111693404
1-[2-(4-chlorophenoxy)propyl]-3-ethyl-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111680271
1-ethyl-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111704654

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine (CID 111678638) is 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCCC2)nc1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is FBWKDEDDKKKVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-3-24-22(26-14-17(2)29-20-9-7-19(23)8-10-20)27-16-18-6-11-21(25-15-18)28-12-4-5-13-28/h6-11,15,17H,3-5,12-14,16H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine?
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 399.51 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111678638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).