N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide

C17H32F3N5O — CID 109376379

IUPACN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O/c1-6-21-15(23-8-7-22-14(26)16(3,4)5)25-11-9-24(10-12-25)13(2)17(18,19)20/h13H,6-12H2,1-5H3,(H,21,23)(H,22,26)
InChIKeyQTXVOURFCBMJHY-UHFFFAOYSA-N
MW379.47 g/mol
LogP1.68
Rot. Bonds5

About N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 109376379) has the molecular formula C17H32F3N5O and a molecular weight of 379.47 g/mol. Its IUPAC name is N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID109376379
Molecular FormulaC17H32F3N5O
Molecular Weight379.47 g/mol
Exact Mass379.26
IUPAC NameN-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C17H32F3N5O/c1-6-21-15(23-8-7-22-14(26)16(3,4)5)25-11-9-24(10-12-25)13(2)17(18,19)20/h13H,6-12H2,1-5H3,(H,21,23)(H,22,26)
InChIKeyQTXVOURFCBMJHY-UHFFFAOYSA-N
XLogP1.68
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide (CID 109376379) is N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide is CCN/C(=N\CCNC(=O)C(C)(C)C)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is QTXVOURFCBMJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O/c1-6-21-15(23-8-7-22-14(26)16(3,4)5)25-11-9-24(10-12-25)13(2)17(18,19)20/h13H,6-12H2,1-5H3,(H,21,23)(H,22,26).
What are the key properties of N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 379.47 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 109376379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).