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

C21H37FIN5 — CID 111286130

IUPAC3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C21H36FN5.HI/c1-5-23-21(25(4)17-19-8-7-9-20(22)14-19)24-15-18(3)16-27-12-10-26(6-2)11-13-27;/h7-9,14,18H,5-6,10-13,15-17H2,1-4H3,(H,23,24);1H
InChIKeyRHNYDUOIKPPLJA-UHFFFAOYSA-N
MW505.46 g/mol
LogP3.11
Rot. Bonds8

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

3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (PubChem CID 111286130) has the molecular formula C21H37FIN5 and a molecular weight of 505.46 g/mol. Its IUPAC name is 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
PubChem CID111286130
Molecular FormulaC21H37FIN5
Molecular Weight505.46 g/mol
Exact Mass505.21
IUPAC Name3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
SMILESCCN/C(=N\CC(C)CN1CCN(CC)CC1)N(C)Cc1cccc(F)c1.I
InChIInChI=1S/C21H36FN5.HI/c1-5-23-21(25(4)17-19-8-7-9-20(22)14-19)24-15-18(3)16-27-12-10-26(6-2)11-13-27;/h7-9,14,18H,5-6,10-13,15-17H2,1-4H3,(H,23,24);1H
InChIKeyRHNYDUOIKPPLJA-UHFFFAOYSA-N
XLogP3.11
TPSA34.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
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

1-[(3-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111305903
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111286076
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-methyl-1-[(4-methylsulfanylphenyl)methyl]guanidine;hydroiodide
CID 111299368
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111285018
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-morpholin-4-ylpropyl)guanidine
CID 111286179
1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111294188
3-ethyl-1-methyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111300166
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-methylguanidine
CID 111305303
3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111306749
3-ethyl-2-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111285476
1-ethyl-3-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-2-[(3-fluorophenyl)methyl]guanidine;hydroiodide
CID 111876652
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide (CID 111286130) is 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is CCN/C(=N\CC(C)CN1CCN(CC)CC1)N(C)Cc1cccc(F)c1.I.
What is the InChIKey of 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
The InChIKey is RHNYDUOIKPPLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36FN5.HI/c1-5-23-21(25(4)17-19-8-7-9-20(22)14-19)24-15-18(3)16-27-12-10-26(6-2)11-13-27;/h7-9,14,18H,5-6,10-13,15-17H2,1-4H3,(H,23,24);1H.
What are the key properties of 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide?
3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide has a molecular weight of 505.46 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-1-[(3-fluorophenyl)methyl]-1-methylguanidine;hydroiodide is sourced from PubChem (CID 111286130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).