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

C23H33FN6O — CID 111678770

IUPAC1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C23H33FN6O/c1-4-25-23(27-16-18(2)31-21-7-5-20(24)6-8-21)28-17-19-9-10-26-22(15-19)30-13-11-29(3)12-14-30/h5-10,15,18H,4,11-14,16-17H2,1-3H3,(H2,25,27,28)
InChIKeyVPMCGHITSFFYKK-UHFFFAOYSA-N
MW428.56 g/mol
LogP2.50
Rot. Bonds8

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

1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (PubChem CID 111678770) has the molecular formula C23H33FN6O and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
PubChem CID111678770
Molecular FormulaC23H33FN6O
Molecular Weight428.56 g/mol
Exact Mass428.27
IUPAC Name1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCC(C)Oc1ccc(F)cc1
InChIInChI=1S/C23H33FN6O/c1-4-25-23(27-16-18(2)31-21-7-5-20(24)6-8-21)28-17-19-9-10-26-22(15-19)30-13-11-29(3)12-14-30/h5-10,15,18H,4,11-14,16-17H2,1-3H3,(H2,25,27,28)
InChIKeyVPMCGHITSFFYKK-UHFFFAOYSA-N
XLogP2.50
TPSA65.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111182107
1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111685701
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111877610
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111678638
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111277526
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004559
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111678342
1-ethyl-3-(2-methylpropyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111178011
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318716
1-[3-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111393133
1-ethyl-3-(2-methyl-2-methylsulfanylpropyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111611872
1-ethyl-3-[2-(2-fluorophenoxy)propyl]-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111684559

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine (CID 111678770) is 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccnc(N2CCN(C)CC2)c1)NCC(C)Oc1ccc(F)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
The InChIKey is VPMCGHITSFFYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN6O/c1-4-25-23(27-16-18(2)31-21-7-5-20(24)6-8-21)28-17-19-9-10-26-22(15-19)30-13-11-29(3)12-14-30/h5-10,15,18H,4,11-14,16-17H2,1-3H3,(H2,25,27,28).
What are the key properties of 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine?
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine has a molecular weight of 428.56 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111678770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).