N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide

C16H30F3N5O — CID 109376351

IUPACN-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-6-20-14(21-11-13(25)22-15(3,4)5)24-9-7-23(8-10-24)12(2)16(17,18)19/h12H,6-11H2,1-5H3,(H,20,21)(H,22,25)
InChIKeyXXNLQUJVOUILJQ-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.43
Rot. Bonds4

About N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide

N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide (PubChem CID 109376351) has the molecular formula C16H30F3N5O and a molecular weight of 365.44 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
PubChem CID109376351
Molecular FormulaC16H30F3N5O
Molecular Weight365.44 g/mol
Exact Mass365.24
IUPAC NameN-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C16H30F3N5O/c1-6-20-14(21-11-13(25)22-15(3,4)5)24-9-7-23(8-10-24)12(2)16(17,18)19/h12H,6-11H2,1-5H3,(H,20,21)(H,22,25)
InChIKeyXXNLQUJVOUILJQ-UHFFFAOYSA-N
XLogP1.43
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.43
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 N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide (CID 109376351) is N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
The InChIKey is XXNLQUJVOUILJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O/c1-6-20-14(21-11-13(25)22-15(3,4)5)24-9-7-23(8-10-24)12(2)16(17,18)19/h12H,6-11H2,1-5H3,(H,20,21)(H,22,25).
What are the key properties of N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide?
N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide has a molecular weight of 365.44 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide is sourced from PubChem (CID 109376351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).