1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C18H28F3IN4O — CID 111020904

IUPAC1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(C)N1CCOCC1.I
InChIInChI=1S/C18H27F3N4O.HI/c1-3-22-17(23-12-14(2)25-8-10-26-11-9-25)24-13-15-4-6-16(7-5-15)18(19,20)21;/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyXZBCHQRIBHSCPH-UHFFFAOYSA-N
MW500.35 g/mol
LogP3.10
Rot. Bonds6

About 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111020904) has the molecular formula C18H28F3IN4O and a molecular weight of 500.35 g/mol. Its IUPAC name is 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111020904
Molecular FormulaC18H28F3IN4O
Molecular Weight500.35 g/mol
Exact Mass500.13
IUPAC Name1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(C)N1CCOCC1.I
InChIInChI=1S/C18H27F3N4O.HI/c1-3-22-17(23-12-14(2)25-8-10-26-11-9-25)24-13-15-4-6-16(7-5-15)18(19,20)21;/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyXZBCHQRIBHSCPH-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 53.10
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

1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111421136
1-ethyl-3-[2-(3-methylmorpholin-4-yl)propyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111840579
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111021721
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111315002
N-ethyl-4-[[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111930174
2-benzyl-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110954776
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(3-propan-2-yloxyphenyl)methyl]guanidine;hydroiodide
CID 111022168
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857219
2-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020697
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267121
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022177

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111020904) is 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCC(C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is XZBCHQRIBHSCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O.HI/c1-3-22-17(23-12-14(2)25-8-10-26-11-9-25)24-13-15-4-6-16(7-5-15)18(19,20)21;/h4-7,14H,3,8-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 500.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111020904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).