2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide

C21H38F3N5O — CID 110035913

IUPAC2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCCC1
InChIInChI=1S/C21H38F3N5O/c1-28(2)19(30)15-27-20(26-14-18-6-4-3-5-7-18)25-11-8-17-9-12-29(13-10-17)16-21(22,23)24/h17-18H,3-16H2,1-2H3,(H2,25,26,27)
InChIKeyBSWPHBVZQGRZNI-UHFFFAOYSA-N
MW433.56 g/mol
LogP2.85
Rot. Bonds8

About 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110035913) has the molecular formula C21H38F3N5O and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110035913
Molecular FormulaC21H38F3N5O
Molecular Weight433.56 g/mol
Exact Mass433.30
IUPAC Name2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCCC1
InChIInChI=1S/C21H38F3N5O/c1-28(2)19(30)15-27-20(26-14-18-6-4-3-5-7-18)25-11-8-17-9-12-29(13-10-17)16-21(22,23)24/h17-18H,3-16H2,1-2H3,(H2,25,26,27)
InChIKeyBSWPHBVZQGRZNI-UHFFFAOYSA-N
XLogP2.85
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.56
LogP ≤ 52.85
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-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110035913) is 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide is CN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCCC1.
What is the InChIKey of 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is BSWPHBVZQGRZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38F3N5O/c1-28(2)19(30)15-27-20(26-14-18-6-4-3-5-7-18)25-11-8-17-9-12-29(13-10-17)16-21(22,23)24/h17-18H,3-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 433.56 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(cyclohexylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).