1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide

C22H37F3IN5O — CID 111945344

IUPAC1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C22H36F3N5O.HI/c1-3-31-17-5-4-10-27-21(26-2)28-11-7-12-29-13-15-30(16-14-29)20-9-6-8-19(18-20)22(23,24)25;/h6,8-9,18H,3-5,7,10-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyNKMVSXCKICAHBP-UHFFFAOYSA-N
MW571.47 g/mol
LogP3.82
Rot. Bonds11

About 1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide (PubChem CID 111945344) has the molecular formula C22H37F3IN5O and a molecular weight of 571.47 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
PubChem CID111945344
Molecular FormulaC22H37F3IN5O
Molecular Weight571.47 g/mol
Exact Mass571.20
IUPAC Name1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide
SMILESCCOCCCCN/C(=N\C)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C22H36F3N5O.HI/c1-3-31-17-5-4-10-27-21(26-2)28-11-7-12-29-13-15-30(16-14-29)20-9-6-8-19(18-20)22(23,24)25;/h6,8-9,18H,3-5,7,10-17H2,1-2H3,(H2,26,27,28);1H
InChIKeyNKMVSXCKICAHBP-UHFFFAOYSA-N
XLogP3.82
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.47
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-ethoxybutyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111944316
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111763348
1-(2-ethoxyethyl)-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine;hydroiodide
CID 111895104
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]guanidine
CID 111406641
1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111946315
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
1-(3-ethoxypropyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111224999
1-[3-(trifluoromethyl)phenyl]-4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxymethyl]piperazine
CID 3051828
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]guanidine
CID 111390671
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(3-ethoxypropyl)-2-methylguanidine;hydroiodide
CID 111221812

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide (CID 111945344) is 1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide is CCOCCCCN/C(=N\C)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of 1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?
The InChIKey is NKMVSXCKICAHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36F3N5O.HI/c1-3-31-17-5-4-10-27-21(26-2)28-11-7-12-29-13-15-30(16-14-29)20-9-6-8-19(18-20)22(23,24)25;/h6,8-9,18H,3-5,7,10-17H2,1-2H3,(H2,26,27,28);1H.
What are the key properties of 1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide has a molecular weight of 571.47 g/mol, XLogP of 3.82, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-2-methyl-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111945344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).