N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide

C18H32F3N5O — CID 109378327

IUPACN-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide
SMILESCCN/C(=N\CCCNC(=O)C1CCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H32F3N5O/c1-3-22-17(24-9-5-8-23-16(27)15-6-4-7-15)26-12-10-25(11-13-26)14(2)18(19,20)21/h14-15H,3-13H2,1-2H3,(H,22,24)(H,23,27)
InChIKeyNXHPDIIEMCGNKT-UHFFFAOYSA-N
MW391.48 g/mol
LogP1.83
Rot. Bonds7

About N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide

N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide (PubChem CID 109378327) has the molecular formula C18H32F3N5O and a molecular weight of 391.48 g/mol. Its IUPAC name is N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide
PubChem CID109378327
Molecular FormulaC18H32F3N5O
Molecular Weight391.48 g/mol
Exact Mass391.26
IUPAC NameN-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide
SMILESCCN/C(=N\CCCNC(=O)C1CCC1)N1CCN(C(C)C(F)(F)F)CC1
InChIInChI=1S/C18H32F3N5O/c1-3-22-17(24-9-5-8-23-16(27)15-6-4-7-15)26-12-10-25(11-13-26)14(2)18(19,20)21/h14-15H,3-13H2,1-2H3,(H,22,24)(H,23,27)
InChIKeyNXHPDIIEMCGNKT-UHFFFAOYSA-N
XLogP1.83
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 51.83
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-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide (CID 109378327) is N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide is CCN/C(=N\CCCNC(=O)C1CCC1)N1CCN(C(C)C(F)(F)F)CC1.
What is the InChIKey of N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide?
The InChIKey is NXHPDIIEMCGNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32F3N5O/c1-3-22-17(24-9-5-8-23-16(27)15-6-4-7-15)26-12-10-25(11-13-26)14(2)18(19,20)21/h14-15H,3-13H2,1-2H3,(H,22,24)(H,23,27).
What are the key properties of N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide?
N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide has a molecular weight of 391.48 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propyl]cyclobutanecarboxamide is sourced from PubChem (CID 109378327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).