2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

C19H37F3IN5O — CID 111003970

IUPAC2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C19H36F3N5O.HI/c1-23-17(24-9-6-10-26(2)16-19(20,21)22)25-15-18(7-4-3-5-8-18)27-11-13-28-14-12-27;/h3-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyALGXWALGHOAYNH-UHFFFAOYSA-N
MW535.44 g/mol
LogP2.69
Rot. Bonds8

About 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide

2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111003970) has the molecular formula C19H37F3IN5O and a molecular weight of 535.44 g/mol. Its IUPAC name is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111003970
Molecular FormulaC19H37F3IN5O
Molecular Weight535.44 g/mol
Exact Mass535.20
IUPAC Name2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)NCC1(N2CCOCC2)CCCCC1.I
InChIInChI=1S/C19H36F3N5O.HI/c1-23-17(24-9-6-10-26(2)16-19(20,21)22)25-15-18(7-4-3-5-8-18)27-11-13-28-14-12-27;/h3-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyALGXWALGHOAYNH-UHFFFAOYSA-N
XLogP2.69
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.44
LogP ≤ 52.69
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111003970) is 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)NCC1(N2CCOCC2)CCCCC1.I.
What is the InChIKey of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is ALGXWALGHOAYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F3N5O.HI/c1-23-17(24-9-6-10-26(2)16-19(20,21)22)25-15-18(7-4-3-5-8-18)27-11-13-28-14-12-27;/h3-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 535.44 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111003970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).