N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide

C17H33F3IN5O — CID 109377240

IUPACN-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O.HI/c1-5-13(3)23-15(26)7-8-22-16(21-6-2)25-11-9-24(10-12-25)14(4)17(18,19)20;/h13-14H,5-12H2,1-4H3,(H,21,22)(H,23,26);1H
InChIKeyVTOJMBYMYITGMX-UHFFFAOYSA-N
MW507.38 g/mol
LogP2.44
Rot. Bonds7

About N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide

N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide (PubChem CID 109377240) has the molecular formula C17H33F3IN5O and a molecular weight of 507.38 g/mol. Its IUPAC name is N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide.

Molecular Properties

Compound NameN-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide
PubChem CID109377240
Molecular FormulaC17H33F3IN5O
Molecular Weight507.38 g/mol
Exact Mass507.17
IUPAC NameN-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)CC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C17H32F3N5O.HI/c1-5-13(3)23-15(26)7-8-22-16(21-6-2)25-11-9-24(10-12-25)14(4)17(18,19)20;/h13-14H,5-12H2,1-4H3,(H,21,22)(H,23,26);1H
InChIKeyVTOJMBYMYITGMX-UHFFFAOYSA-N
XLogP2.44
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 52.44
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide?
The IUPAC name of N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide (CID 109377240) is N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide.
What is the SMILES notation for N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide?
The canonical SMILES for N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)CC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide?
The InChIKey is VTOJMBYMYITGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O.HI/c1-5-13(3)23-15(26)7-8-22-16(21-6-2)25-11-9-24(10-12-25)14(4)17(18,19)20;/h13-14H,5-12H2,1-4H3,(H,21,22)(H,23,26);1H.
What are the key properties of N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide?
N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]propanamide;hydroiodide is sourced from PubChem (CID 109377240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).