2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate

C17H22F3N3O — CID 169205253

IUPAC2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate
SMILESC/C=C\N=C(OCCN)\C(=C\CC)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O/c1-3-5-15(16(22-11-4-2)24-12-10-21)23-14-8-6-13(7-9-14)17(18,19)20/h4-9,11,23H,3,10,12,21H2,1-2H3/b11-4-,15-5-,22-16-
InChIKeyMOEHEMJQTALIQT-YOVMQMRCSA-N
MW341.38 g/mol
LogP4.32
Rot. Bonds7

About 2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate

2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate (PubChem CID 169205253) has the molecular formula C17H22F3N3O and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate.

Molecular Properties

Compound Name2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate
PubChem CID169205253
Molecular FormulaC17H22F3N3O
Molecular Weight341.38 g/mol
Exact Mass341.17
IUPAC Name2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate
SMILESC/C=C\N=C(OCCN)\C(=C\CC)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H22F3N3O/c1-3-5-15(16(22-11-4-2)24-12-10-21)23-14-8-6-13(7-9-14)17(18,19)20/h4-9,11,23H,3,10,12,21H2,1-2H3/b11-4-,15-5-,22-16-
InChIKeyMOEHEMJQTALIQT-YOVMQMRCSA-N
XLogP4.32
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate?
The IUPAC name of 2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate (CID 169205253) is 2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate.
What is the SMILES notation for 2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate?
The canonical SMILES for 2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate is C/C=C\N=C(OCCN)\C(=C\CC)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate?
The InChIKey is MOEHEMJQTALIQT-YOVMQMRCSA-N. The full InChI is InChI=1S/C17H22F3N3O/c1-3-5-15(16(22-11-4-2)24-12-10-21)23-14-8-6-13(7-9-14)17(18,19)20/h4-9,11,23H,3,10,12,21H2,1-2H3/b11-4-,15-5-,22-16-.
What are the key properties of 2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate?
2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate has a molecular weight of 341.38 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl (Z)-N-[(Z)-prop-1-enyl]-2-[4-(trifluoromethyl)anilino]pent-2-enimidate is sourced from PubChem (CID 169205253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).