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

C19H32FN5 — CID 111877337

IUPAC1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCc2cccc(F)c2)CC1
InChIInChI=1S/C19H32FN5/c1-4-24-8-10-25(11-9-24)15-16(2)13-22-19(21-3)23-14-17-6-5-7-18(20)12-17/h5-7,12,16H,4,8-11,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyQRULYCJJMXSVFX-UHFFFAOYSA-N
MW349.50 g/mol
LogP1.76
Rot. Bonds7

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

1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 111877337) has the molecular formula C19H32FN5 and a molecular weight of 349.50 g/mol. Its IUPAC name is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
PubChem CID111877337
Molecular FormulaC19H32FN5
Molecular Weight349.50 g/mol
Exact Mass349.26
IUPAC Name1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
SMILESCCN1CCN(CC(C)CN/C(=N/C)NCc2cccc(F)c2)CC1
InChIInChI=1S/C19H32FN5/c1-4-24-8-10-25(11-9-24)15-16(2)13-22-19(21-3)23-14-17-6-5-7-18(20)12-17/h5-7,12,16H,4,8-11,13-15H2,1-3H3,(H2,21,22,23)
InChIKeyQRULYCJJMXSVFX-UHFFFAOYSA-N
XLogP1.76
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.76
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-[(3-fluorophenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111876785
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine
CID 111847307
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876652
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]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111229595
2-methyl-1-[(3-methylphenyl)methyl]-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine
CID 111900325
1-benzyl-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine
CID 110954630
1-[(1-ethylpyrrolidin-3-yl)methyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111875912
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111856807
1-[(3-methoxyphenyl)methyl]-2-methyl-3-(2-methyl-3-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111250538
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111854285
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine
CID 111679128

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine (CID 111877337) is 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine is CCN1CCN(CC(C)CN/C(=N/C)NCc2cccc(F)c2)CC1.
What is the InChIKey of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is QRULYCJJMXSVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FN5/c1-4-24-8-10-25(11-9-24)15-16(2)13-22-19(21-3)23-14-17-6-5-7-18(20)12-17/h5-7,12,16H,4,8-11,13-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine?
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 349.50 g/mol, XLogP of 1.76, 7 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-[(3-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111877337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).