2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

C16H29F3N4O2S — CID 109438563

IUPAC2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H29F3N4O2S/c1-4-20-15(21-10-14(24)23(3)11-16(17,18)19)22-12-7-6-8-13(9-12)26(25)5-2/h12-13H,4-11H2,1-3H3,(H2,20,21,22)
InChIKeyLOMBGLPXJATKFD-UHFFFAOYSA-N
MW398.50 g/mol
LogP1.64
Rot. Bonds7

About 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide

2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 109438563) has the molecular formula C16H29F3N4O2S and a molecular weight of 398.50 g/mol. Its IUPAC name is 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID109438563
Molecular FormulaC16H29F3N4O2S
Molecular Weight398.50 g/mol
Exact Mass398.20
IUPAC Name2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C16H29F3N4O2S/c1-4-20-15(21-10-14(24)23(3)11-16(17,18)19)22-12-7-6-8-13(9-12)26(25)5-2/h12-13H,4-11H2,1-3H3,(H2,20,21,22)
InChIKeyLOMBGLPXJATKFD-UHFFFAOYSA-N
XLogP1.64
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 51.64
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide (CID 109438563) is 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is LOMBGLPXJATKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2S/c1-4-20-15(21-10-14(24)23(3)11-16(17,18)19)22-12-7-6-8-13(9-12)26(25)5-2/h12-13H,4-11H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide?
2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 398.50 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 109438563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).