1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine

C23H34FN5O — CID 110998787

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C23H34FN5O/c1-5-29(6-2)14-8-9-18(3)28-23(25-4)27-17-19-12-13-22(26-16-19)30-21-11-7-10-20(24)15-21/h7,10-13,15-16,18H,5-6,8-9,14,17H2,1-4H3,(H2,25,27,28)
InChIKeyJXWUAZIPOSKFJN-UHFFFAOYSA-N
MW415.56 g/mol
LogP4.19
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine

1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine (PubChem CID 110998787) has the molecular formula C23H34FN5O and a molecular weight of 415.56 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
PubChem CID110998787
Molecular FormulaC23H34FN5O
Molecular Weight415.56 g/mol
Exact Mass415.27
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(Oc2cccc(F)c2)nc1
InChIInChI=1S/C23H34FN5O/c1-5-29(6-2)14-8-9-18(3)28-23(25-4)27-17-19-12-13-22(26-16-19)30-21-11-7-10-20(24)15-21/h7,10-13,15-16,18H,5-6,8-9,14,17H2,1-4H3,(H2,25,27,28)
InChIKeyJXWUAZIPOSKFJN-UHFFFAOYSA-N
XLogP4.19
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.19
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-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111875939
1-butyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111151288
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584415
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111249543
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005503
1-[2-(2-butoxyethoxy)ethyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111694155
1-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360984
1,1-diethyl-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]urea
CID 60610934
1-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111878003
1-[[6-(3-methoxyphenoxy)-3-pyridinyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947930
1-[(2,4-dimethoxyphenyl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 111878221
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine
CID 109431757

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine (CID 110998787) is 1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine is CCN(CC)CCCC(C)N/C(=N\C)NCc1ccc(Oc2cccc(F)c2)nc1.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is JXWUAZIPOSKFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34FN5O/c1-5-29(6-2)14-8-9-18(3)28-23(25-4)27-17-19-12-13-22(26-16-19)30-21-11-7-10-20(24)15-21/h7,10-13,15-16,18H,5-6,8-9,14,17H2,1-4H3,(H2,25,27,28).
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine?
1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 415.56 g/mol, XLogP of 4.19, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[[6-(3-fluorophenoxy)-3-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110998787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).