1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C22H31FN6 — CID 111853408

IUPAC1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1cccnc1N1CCN(C)CC1
InChIInChI=1S/C22H31FN6/c1-4-24-22(26-15-18-7-8-20(23)17(2)14-18)27-16-19-6-5-9-25-21(19)29-12-10-28(3)11-13-29/h5-9,14H,4,10-13,15-16H2,1-3H3,(H2,24,26,27)
InChIKeySGZILDDEQXMISO-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.54
Rot. Bonds6

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

1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111853408) has the molecular formula C22H31FN6 and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111853408
Molecular FormulaC22H31FN6
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Name1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(F)c(C)c1)NCc1cccnc1N1CCN(C)CC1
InChIInChI=1S/C22H31FN6/c1-4-24-22(26-15-18-7-8-20(23)17(2)14-18)27-16-19-6-5-9-25-21(19)29-12-10-28(3)11-13-29/h5-9,14H,4,10-13,15-16H2,1-3H3,(H2,24,26,27)
InChIKeySGZILDDEQXMISO-UHFFFAOYSA-N
XLogP2.54
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.54
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-[(3-chlorophenyl)methyl]-1-ethyl-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111177046
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111854250
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111228750
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111854020
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257299
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111899232
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111844551
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine
CID 111854022
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine
CID 110980601
1-benzyl-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 110954677
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111853590
1-ethyl-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110980600

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111853408) is 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(F)c(C)c1)NCc1cccnc1N1CCN(C)CC1.
What is the InChIKey of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is SGZILDDEQXMISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6/c1-4-24-22(26-15-18-7-8-20(23)17(2)14-18)27-16-19-6-5-9-25-21(19)29-12-10-28(3)11-13-29/h5-9,14H,4,10-13,15-16H2,1-3H3,(H2,24,26,27).
What are the key properties of 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 398.53 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111853408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).