1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine

C25H29FN6 — CID 111061843

IUPAC1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)c1
InChIInChI=1S/C25H29FN6/c1-2-19-4-3-5-22(16-19)30-25(27)29-18-20-10-11-28-24(17-20)32-14-12-31(13-15-32)23-8-6-21(26)7-9-23/h3-11,16-17H,2,12-15,18H2,1H3,(H3,27,29,30)
InChIKeyQXGPOPDANILGAR-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.04
Rot. Bonds6

About 1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine

1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine (PubChem CID 111061843) has the molecular formula C25H29FN6 and a molecular weight of 432.55 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine
PubChem CID111061843
Molecular FormulaC25H29FN6
Molecular Weight432.55 g/mol
Exact Mass432.24
IUPAC Name1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine
SMILESCCc1cccc(N/C(N)=N/Cc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)c1
InChIInChI=1S/C25H29FN6/c1-2-19-4-3-5-22(16-19)30-25(27)29-18-20-10-11-28-24(17-20)32-14-12-31(13-15-32)23-8-6-21(26)7-9-23/h3-11,16-17H,2,12-15,18H2,1H3,(H3,27,29,30)
InChIKeyQXGPOPDANILGAR-UHFFFAOYSA-N
XLogP4.04
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.04
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-(3-ethylphenyl)-2-[(2-piperidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111041222
1-(3,5-dimethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine;hydroiodide
CID 111061822
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-propylguanidine
CID 111061819
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111061859
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111061824
1-(3-methylphenyl)-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111048994
2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111061863
1-(3-ethylphenyl)-2-[(4-morpholin-4-ylphenyl)methyl]guanidine
CID 111063114
2-[[2-(azepan-1-yl)-4-pyridinyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111805488
4-(4-fluorophenyl)-N'-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111041454
N'-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111061860
1-(3,4-dimethylphenyl)-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111086963

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine (CID 111061843) is 1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine is CCc1cccc(N/C(N)=N/Cc2ccnc(N3CCN(c4ccc(F)cc4)CC3)c2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine?
The InChIKey is QXGPOPDANILGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6/c1-2-19-4-3-5-22(16-19)30-25(27)29-18-20-10-11-28-24(17-20)32-14-12-31(13-15-32)23-8-6-21(26)7-9-23/h3-11,16-17H,2,12-15,18H2,1H3,(H3,27,29,30).
What are the key properties of 1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine?
1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine has a molecular weight of 432.55 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]-4-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111061843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).