1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C18H28F3IN4O2 — CID 111094332

IUPAC1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I
InChIInChI=1S/C18H27F3N4O2.HI/c1-13(12-26-2)24-17(22)23-11-16(25-7-9-27-10-8-25)14-3-5-15(6-4-14)18(19,20)21;/h3-6,13,16H,7-12H2,1-2H3,(H3,22,23,24);1H
InChIKeyISLAQJWIIQHBGL-UHFFFAOYSA-N
MW516.35 g/mol
LogP2.64
Rot. Bonds7

About 1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111094332) has the molecular formula C18H28F3IN4O2 and a molecular weight of 516.35 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111094332
Molecular FormulaC18H28F3IN4O2
Molecular Weight516.35 g/mol
Exact Mass516.12
IUPAC Name1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCOCC(C)N/C(N)=N/CC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I
InChIInChI=1S/C18H27F3N4O2.HI/c1-13(12-26-2)24-17(22)23-11-16(25-7-9-27-10-8-25)14-3-5-15(6-4-14)18(19,20)21;/h3-6,13,16H,7-12H2,1-2H3,(H3,22,23,24);1H
InChIKeyISLAQJWIIQHBGL-UHFFFAOYSA-N
XLogP2.64
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.35
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(1-methoxypropan-2-yl)-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111085998
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111054784
2-[2-(2-chlorophenyl)-2-morpholin-4-ylethyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111054785
1-(1-methoxypropan-2-yl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111029818
1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 110975304
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236201
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235548
1-ethyl-3-(1-methoxypropan-2-yl)-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111236550
1-[(2S)-1-methoxypropan-2-yl]-2-[(2S)-3-morpholin-4-yl-3-oxo-2-phenylpropyl]guanidine
CID 95761569
2-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111236654
1-(1-methoxypropan-2-yl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073084
2-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111054506

Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111094332) is 1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is COCC(C)N/C(N)=N/CC(c1ccc(C(F)(F)F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is ISLAQJWIIQHBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2.HI/c1-13(12-26-2)24-17(22)23-11-16(25-7-9-27-10-8-25)14-3-5-15(6-4-14)18(19,20)21;/h3-6,13,16H,7-12H2,1-2H3,(H3,22,23,24);1H.
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 516.35 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111094332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).