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

C16H31F3IN5O — CID 109379105

IUPAC3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-5-20-15(21-7-6-14(25)22-12(2)3)24-10-8-23(9-11-24)13(4)16(17,18)19;/h12-13H,5-11H2,1-4H3,(H,20,21)(H,22,25);1H
InChIKeyQETXHJZDOQGLRG-UHFFFAOYSA-N
MW493.36 g/mol
LogP2.05
Rot. Bonds6

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

3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (PubChem CID 109379105) has the molecular formula C16H31F3IN5O and a molecular weight of 493.36 g/mol. Its IUPAC name is 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.

Molecular Properties

Compound Name3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
PubChem CID109379105
Molecular FormulaC16H31F3IN5O
Molecular Weight493.36 g/mol
Exact Mass493.15
IUPAC Name3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)NC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H30F3N5O.HI/c1-5-20-15(21-7-6-14(25)22-12(2)3)24-10-8-23(9-11-24)13(4)16(17,18)19;/h12-13H,5-11H2,1-4H3,(H,20,21)(H,22,25);1H
InChIKeyQETXHJZDOQGLRG-UHFFFAOYSA-N
XLogP2.05
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.36
LogP ≤ 52.05
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 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The IUPAC name of 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide (CID 109379105) is 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide.
What is the SMILES notation for 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The canonical SMILES for 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is CCN/C(=N\CCC(=O)NC(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
The InChIKey is QETXHJZDOQGLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O.HI/c1-5-20-15(21-7-6-14(25)22-12(2)3)24-10-8-23(9-11-24)13(4)16(17,18)19;/h12-13H,5-11H2,1-4H3,(H,20,21)(H,22,25);1H.
What are the key properties of 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide?
3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide has a molecular weight of 493.36 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide is sourced from PubChem (CID 109379105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).