(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide

C17H22N2O2 — CID 71021173

IUPAC(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide
SMILESCCNC(=O)/C(O)=C\c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C17H22N2O2/c1-2-18-17(21)15(20)11-12-9-13-5-3-7-19-8-4-6-14(10-12)16(13)19/h9-11,20H,2-8H2,1H3,(H,18,21)/b15-11+
InChIKeyNDHSQFIBIDTVJM-RVDMUPIBSA-N
MW286.38 g/mol
LogP2.42
Rot. Bonds3

About (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide

(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide (PubChem CID 71021173) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide
PubChem CID71021173
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide
SMILESCCNC(=O)/C(O)=C\c1cc2c3c(c1)CCCN3CCC2
InChIInChI=1S/C17H22N2O2/c1-2-18-17(21)15(20)11-12-9-13-5-3-7-19-8-4-6-14(10-12)16(13)19/h9-11,20H,2-8H2,1H3,(H,18,21)/b15-11+
InChIKeyNDHSQFIBIDTVJM-RVDMUPIBSA-N
XLogP2.42
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide (CID 71021173) is (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide is CCNC(=O)/C(O)=C\c1cc2c3c(c1)CCCN3CCC2.
What is the InChIKey of (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide?
The InChIKey is NDHSQFIBIDTVJM-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-2-18-17(21)15(20)11-12-9-13-5-3-7-19-8-4-6-14(10-12)16(13)19/h9-11,20H,2-8H2,1H3,(H,18,21)/b15-11+.
What are the key properties of (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide?
(E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide has a molecular weight of 286.38 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-N-ethyl-2-hydroxyprop-2-enamide is sourced from PubChem (CID 71021173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).