1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

C22H31FN6 — CID 111395287

IUPAC1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCCc1cccc(F)c1
InChIInChI=1S/C22H31FN6/c1-3-24-22(25-10-9-18-5-4-6-20(23)15-18)27-17-19-7-8-21(26-16-19)29-13-11-28(2)12-14-29/h4-8,15-16H,3,9-14,17H2,1-2H3,(H2,24,25,27)
InChIKeyATDVMGMLJUKGRC-UHFFFAOYSA-N
MW398.53 g/mol
LogP2.27
Rot. Bonds7

About 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine

1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (PubChem CID 111395287) has the molecular formula C22H31FN6 and a molecular weight of 398.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
PubChem CID111395287
Molecular FormulaC22H31FN6
Molecular Weight398.53 g/mol
Exact Mass398.26
IUPAC Name1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCCc1cccc(F)c1
InChIInChI=1S/C22H31FN6/c1-3-24-22(25-10-9-18-5-4-6-20(23)15-18)27-17-19-7-8-21(26-16-19)29-13-11-28(2)12-14-29/h4-8,15-16H,3,9-14,17H2,1-2H3,(H2,24,25,27)
InChIKeyATDVMGMLJUKGRC-UHFFFAOYSA-N
XLogP2.27
TPSA55.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 52.27
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-[[6-(2,6-dimethylmorpholin-4-yl)-3-pyridinyl]methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111395386
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(2-methylmorpholin-4-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111396098
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 111395079
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111882571
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111882570
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267880
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111396452
1-ethyl-3-[2-(1H-indol-3-yl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 110997307
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111718130
1-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 111849897
1-(3-ethoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111223638
1-(3-butoxypropyl)-3-ethyl-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111239897

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine (CID 111395287) is 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is CCN/C(=N\Cc1ccc(N2CCN(C)CC2)nc1)NCCc1cccc(F)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
The InChIKey is ATDVMGMLJUKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FN6/c1-3-24-22(25-10-9-18-5-4-6-20(23)15-18)27-17-19-7-8-21(26-16-19)29-13-11-28(2)12-14-29/h4-8,15-16H,3,9-14,17H2,1-2H3,(H2,24,25,27).
What are the key properties of 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine?
1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine has a molecular weight of 398.53 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-fluorophenyl)ethyl]-2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine is sourced from PubChem (CID 111395287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).