N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide

C18H33F3IN5O2 — CID 110038960

IUPACN,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCN1CCOCC1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C18H32F3N5O2.HI/c1-25(2)16(27)13-23-17(22-6-7-26-8-10-28-11-9-26)24-15-5-3-4-14(12-15)18(19,20)21;/h14-15H,3-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyJTKNTMUHJKMFNJ-UHFFFAOYSA-N
MW535.39 g/mol
LogP1.68
Rot. Bonds6

About N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110038960) has the molecular formula C18H33F3IN5O2 and a molecular weight of 535.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
PubChem CID110038960
Molecular FormulaC18H33F3IN5O2
Molecular Weight535.39 g/mol
Exact Mass535.16
IUPAC NameN,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCN1CCOCC1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C18H32F3N5O2.HI/c1-25(2)16(27)13-23-17(22-6-7-26-8-10-28-11-9-26)24-15-5-3-4-14(12-15)18(19,20)21;/h14-15H,3-13H2,1-2H3,(H2,22,23,24);1H
InChIKeyJTKNTMUHJKMFNJ-UHFFFAOYSA-N
XLogP1.68
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.39
LogP ≤ 51.68
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide (CID 110038960) is N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCN1CCOCC1)NC1CCCC(C(F)(F)F)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is JTKNTMUHJKMFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O2.HI/c1-25(2)16(27)13-23-17(22-6-7-26-8-10-28-11-9-26)24-15-5-3-4-14(12-15)18(19,20)21;/h14-15H,3-13H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 535.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-morpholin-4-ylethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110038960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).