N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide

C18H32F3IN4O2 — CID 110038956

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C18H31F3N4O2.HI/c1-25(2)16(26)12-23-17(22-11-15-8-3-4-9-27-15)24-14-7-5-6-13(10-14)18(19,20)21;/h13-15H,3-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyPDTLAQREBLCDJZ-UHFFFAOYSA-N
MW520.38 g/mol
LogP2.92
Rot. Bonds5

About N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide (PubChem CID 110038956) has the molecular formula C18H32F3IN4O2 and a molecular weight of 520.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
PubChem CID110038956
Molecular FormulaC18H32F3IN4O2
Molecular Weight520.38 g/mol
Exact Mass520.15
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCCC(C(F)(F)F)C1.I
InChIInChI=1S/C18H31F3N4O2.HI/c1-25(2)16(26)12-23-17(22-11-15-8-3-4-9-27-15)24-14-7-5-6-13(10-14)18(19,20)21;/h13-15H,3-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyPDTLAQREBLCDJZ-UHFFFAOYSA-N
XLogP2.92
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.38
LogP ≤ 52.92
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide (CID 110038956) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCC1CCCCO1)NC1CCCC(C(F)(F)F)C1.I.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
The InChIKey is PDTLAQREBLCDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3N4O2.HI/c1-25(2)16(26)12-23-17(22-11-15-8-3-4-9-27-15)24-14-7-5-6-13(10-14)18(19,20)21;/h13-15H,3-12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide has a molecular weight of 520.38 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[[3-(trifluoromethyl)cyclohexyl]amino]methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110038956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).