1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine

C24H35FN6O — CID 111943949

IUPAC1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H35FN6O/c1-3-32-17-5-4-11-28-24(26-2)29-19-20-10-12-27-23(18-20)31-15-13-30(14-16-31)22-8-6-21(25)7-9-22/h6-10,12,18H,3-5,11,13-17,19H2,1-2H3,(H2,26,28,29)
InChIKeyBNDCUXJQFUMIOU-UHFFFAOYSA-N
MW442.58 g/mol
LogP3.03
Rot. Bonds10

About 1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine

1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine (PubChem CID 111943949) has the molecular formula C24H35FN6O and a molecular weight of 442.58 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine
PubChem CID111943949
Molecular FormulaC24H35FN6O
Molecular Weight442.58 g/mol
Exact Mass442.29
IUPAC Name1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine
SMILESCCOCCCCN/C(=N\C)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H35FN6O/c1-3-32-17-5-4-11-28-24(26-2)29-19-20-10-12-27-23(18-20)31-15-13-30(14-16-31)22-8-6-21(25)7-9-22/h6-10,12,18H,3-5,11,13-17,19H2,1-2H3,(H2,26,28,29)
InChIKeyBNDCUXJQFUMIOU-UHFFFAOYSA-N
XLogP3.03
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129280
1-(4-ethoxybutyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111946125
1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine
CID 111225129
1-(3-ethoxypropyl)-2-methyl-3-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111225128
1-cyclopentyl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine
CID 110990749
1-butan-2-yl-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 110944191
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953504
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111611596
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-pentylguanidine;hydroiodide
CID 111128632
1-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111961046
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111392108

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine (CID 111943949) is 1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine is CCOCCCCN/C(=N\C)NCc1ccnc(N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine?
The InChIKey is BNDCUXJQFUMIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN6O/c1-3-32-17-5-4-11-28-24(26-2)29-19-20-10-12-27-23(18-20)31-15-13-30(14-16-31)22-8-6-21(25)7-9-22/h6-10,12,18H,3-5,11,13-17,19H2,1-2H3,(H2,26,28,29).
What are the key properties of 1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine?
1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine has a molecular weight of 442.58 g/mol, XLogP of 3.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-2-methylguanidine is sourced from PubChem (CID 111943949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).