1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide

C20H35FIN5 — CID 111876652

IUPAC1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C20H34FN5.HI/c1-4-22-20(24-15-18-7-6-8-19(21)13-18)23-14-17(3)16-26-11-9-25(5-2)10-12-26;/h6-8,13,17H,4-5,9-12,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyGKJLEDDIFJNMEX-UHFFFAOYSA-N
MW491.44 g/mol
LogP2.77
Rot. Bonds8

About 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide (PubChem CID 111876652) has the molecular formula C20H35FIN5 and a molecular weight of 491.44 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
PubChem CID111876652
Molecular FormulaC20H35FIN5
Molecular Weight491.44 g/mol
Exact Mass491.19
IUPAC Name1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC(C)CN1CCN(CC)CC1.I
InChIInChI=1S/C20H34FN5.HI/c1-4-22-20(24-15-18-7-6-8-19(21)13-18)23-14-17(3)16-26-11-9-25(5-2)10-12-26;/h6-8,13,17H,4-5,9-12,14-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyGKJLEDDIFJNMEX-UHFFFAOYSA-N
XLogP2.77
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.44
LogP ≤ 52.77
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111177213
2-benzyl-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 110954639
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245042
1-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine
CID 111877337
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-fluorophenyl)methyl]guanidine;hydroiodide
CID 111266450
1-ethyl-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[(3-fluorophenyl)methyl]guanidine
CID 111877593
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111250808
2-[(3-chlorophenyl)methyl]-1-ethyl-3-(2-methyl-3-morpholin-4-ylpropyl)guanidine
CID 111835525
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(2-methylphenyl)methyl]guanidine
CID 111360411
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111131239
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine
CID 111175681
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111286130

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide (CID 111876652) is 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(F)c1)NCC(C)CN1CCN(CC)CC1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
The InChIKey is GKJLEDDIFJNMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34FN5.HI/c1-4-22-20(24-15-18-7-6-8-19(21)13-18)23-14-17(3)16-26-11-9-25(5-2)10-12-26;/h6-8,13,17H,4-5,9-12,14-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide has a molecular weight of 491.44 g/mol, XLogP of 2.77, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111876652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).