1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

C20H34FN5 — CID 111229595

IUPAC1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H34FN5/c1-4-25-11-13-26(14-12-25)16-17(2)15-24-20(22-3)23-10-9-18-5-7-19(21)8-6-18/h5-8,17H,4,9-16H2,1-3H3,(H2,22,23,24)
InChIKeyBTXQXBXXWJSKSN-UHFFFAOYSA-N
MW363.53 g/mol
LogP1.81
Rot. Bonds8

About 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (PubChem CID 111229595) has the molecular formula C20H34FN5 and a molecular weight of 363.53 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
PubChem CID111229595
Molecular FormulaC20H34FN5
Molecular Weight363.53 g/mol
Exact Mass363.28
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCCc2ccc(F)cc2)CC1
InChIInChI=1S/C20H34FN5/c1-4-25-11-13-26(14-12-25)16-17(2)15-24-20(22-3)23-10-9-18-5-7-19(21)8-6-18/h5-8,17H,4,9-16H2,1-3H3,(H2,22,23,24)
InChIKeyBTXQXBXXWJSKSN-UHFFFAOYSA-N
XLogP1.81
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111230562
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111380122
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847307
1-[2-(4-tert-butylphenyl)ethyl]-2-methyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111892147
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111877337
2-methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(2-phenylethyl)guanidine
CID 111134003
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192554
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111265504
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111006459
1-(3,3-diphenylpropyl)-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111233702
1-[2-(4-ethylpiperazin-1-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134096
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-hexyl-2-methylguanidine;hydroiodide
CID 111161790

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine (CID 111229595) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is CCN1CCN(CC(C)CN/C(=N/C)NCCc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
The InChIKey is BTXQXBXXWJSKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5/c1-4-25-11-13-26(14-12-25)16-17(2)15-24-20(22-3)23-10-9-18-5-7-19(21)8-6-18/h5-8,17H,4,9-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine?
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine has a molecular weight of 363.53 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 111229595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).