N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide

C20H36F3N5O2 — CID 110033931

IUPACN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCCO1
InChIInChI=1S/C20H36F3N5O2/c1-27(2)18(29)14-26-19(25-13-17-5-3-4-12-30-17)24-9-6-16-7-10-28(11-8-16)15-20(21,22)23/h16-17H,3-15H2,1-2H3,(H2,24,25,26)
InChIKeyVXYNPKYXCSTZBV-UHFFFAOYSA-N
MW435.54 g/mol
LogP1.84
Rot. Bonds8

About N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide

N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide (PubChem CID 110033931) has the molecular formula C20H36F3N5O2 and a molecular weight of 435.54 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide
PubChem CID110033931
Molecular FormulaC20H36F3N5O2
Molecular Weight435.54 g/mol
Exact Mass435.28
IUPAC NameN,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCCO1
InChIInChI=1S/C20H36F3N5O2/c1-27(2)18(29)14-26-19(25-13-17-5-3-4-12-30-17)24-9-6-16-7-10-28(11-8-16)15-20(21,22)23/h16-17H,3-15H2,1-2H3,(H2,24,25,26)
InChIKeyVXYNPKYXCSTZBV-UHFFFAOYSA-N
XLogP1.84
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 51.84
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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide (CID 110033931) is N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide is CN(C)C(=O)C/N=C(/NCCC1CCN(CC(F)(F)F)CC1)NCC1CCCCO1.
What is the InChIKey of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide?
The InChIKey is VXYNPKYXCSTZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36F3N5O2/c1-27(2)18(29)14-26-19(25-13-17-5-3-4-12-30-17)24-9-6-16-7-10-28(11-8-16)15-20(21,22)23/h16-17H,3-15H2,1-2H3,(H2,24,25,26).
What are the key properties of N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide has a molecular weight of 435.54 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]acetamide is sourced from PubChem (CID 110033931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).