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

C15H29F3N4O2 — CID 109471357

IUPACethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCC(F)(F)F
InChIInChI=1S/C15H29F3N4O2/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)
InChIKeyWEMDRWOLFWYPOR-UHFFFAOYSA-N
MW354.42 g/mol
LogP2.65
Rot. Bonds9

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

ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 109471357) has the molecular formula C15H29F3N4O2 and a molecular weight of 354.42 g/mol. Its IUPAC name is ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
PubChem CID109471357
Molecular FormulaC15H29F3N4O2
Molecular Weight354.42 g/mol
Exact Mass354.22
IUPAC Nameethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate
SMILESCCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCC(F)(F)F
InChIInChI=1S/C15H29F3N4O2/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)
InChIKeyWEMDRWOLFWYPOR-UHFFFAOYSA-N
XLogP2.65
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 52.65
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'}

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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?
The IUPAC name of ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate (CID 109471357) is ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate is CCN/C(=N\CC(CC(C)C)NC(=O)OCC)NCCC(F)(F)F.
What is the InChIKey of ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is WEMDRWOLFWYPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O2/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).
What are the key properties of ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 354.42 g/mol, XLogP of 2.65, 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 is sourced from PubChem (CID 109471357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).