methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide

C16H30F3IN4O2 — CID 109379155

IUPACmethyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-4-20-15(21-8-6-5-7-14(24)25-3)23-11-9-22(10-12-23)13(2)16(17,18)19;/h13H,4-12H2,1-3H3,(H,20,21);1H
InChIKeyUHNPXVQQSWSQRK-UHFFFAOYSA-N
MW494.34 g/mol
LogP2.48
Rot. Bonds7

About methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide

methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide (PubChem CID 109379155) has the molecular formula C16H30F3IN4O2 and a molecular weight of 494.34 g/mol. Its IUPAC name is methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide.

Molecular Properties

Compound Namemethyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
PubChem CID109379155
Molecular FormulaC16H30F3IN4O2
Molecular Weight494.34 g/mol
Exact Mass494.14
IUPAC Namemethyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide
SMILESCCN/C(=N\CCCCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-4-20-15(21-8-6-5-7-14(24)25-3)23-11-9-22(10-12-23)13(2)16(17,18)19;/h13H,4-12H2,1-3H3,(H,20,21);1H
InChIKeyUHNPXVQQSWSQRK-UHFFFAOYSA-N
XLogP2.48
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
The IUPAC name of methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide (CID 109379155) is methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide.
What is the SMILES notation for methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
The canonical SMILES for methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide is CCN/C(=N\CCCCC(=O)OC)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
The InChIKey is UHNPXVQQSWSQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2.HI/c1-4-20-15(21-8-6-5-7-14(24)25-3)23-11-9-22(10-12-23)13(2)16(17,18)19;/h13H,4-12H2,1-3H3,(H,20,21);1H.
What are the key properties of methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide?
methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide has a molecular weight of 494.34 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]pentanoate;hydroiodide is sourced from PubChem (CID 109379155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).