ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

C15H30F3IN4O2 — CID 109471356

IUPACethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-5-19-13(20-8-7-15(16,17)18)21-10-12(9-11(3)4)22-14(23)24-6-2;/h11-12H,5-10H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyYOHHUAMUXVDKCR-UHFFFAOYSA-N
MW482.33 g/mol
LogP3.27
Rot. Bonds9

About ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide

ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (PubChem CID 109471356) has the molecular formula C15H30F3IN4O2 and a molecular weight of 482.33 g/mol. Its IUPAC name is ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.

Molecular Properties

Compound Nameethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
PubChem CID109471356
Molecular FormulaC15H30F3IN4O2
Molecular Weight482.33 g/mol
Exact Mass482.14
IUPAC Nameethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCC(F)(F)F.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-5-19-13(20-8-7-15(16,17)18)21-10-12(9-11(3)4)22-14(23)24-6-2;/h11-12H,5-10H2,1-4H3,(H,22,23)(H2,19,20,21);1H
InChIKeyYOHHUAMUXVDKCR-UHFFFAOYSA-N
XLogP3.27
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 53.27
H-Bond Donors ≤ 53
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 ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The IUPAC name of ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide (CID 109471356) is ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide.
What is the SMILES notation for ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The canonical SMILES for ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is CCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCC(F)(F)F.I.
What is the InChIKey of ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
The InChIKey is YOHHUAMUXVDKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O2.HI/c1-5-19-13(20-8-7-15(16,17)18)21-10-12(9-11(3)4)22-14(23)24-6-2;/h11-12H,5-10H2,1-4H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide?
ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide has a molecular weight of 482.33 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate;hydroiodide is sourced from PubChem (CID 109471356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).