(E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide

C21H28N2O3 — CID 134996999

IUPAC(E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide
SMILESC=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1ncco1
InChIInChI=1S/C21H28N2O3/c1-18(21-22-14-16-26-21)13-11-9-7-5-6-8-10-12-15-23(3)20(24)17-19(2)25-4/h5,7,9-12,14,16-17H,1,6,8,13,15H2,2-4H3/b7-5-,11-9-,12-10+,19-17+
InChIKeyMVGFSVIMAILDQM-QAMMBDAWSA-N
MW356.47 g/mol
LogP4.54
Rot. Bonds11

About (E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide

(E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide (PubChem CID 134996999) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is (E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide
PubChem CID134996999
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name(E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide
SMILESC=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1ncco1
InChIInChI=1S/C21H28N2O3/c1-18(21-22-14-16-26-21)13-11-9-7-5-6-8-10-12-15-23(3)20(24)17-19(2)25-4/h5,7,9-12,14,16-17H,1,6,8,13,15H2,2-4H3/b7-5-,11-9-,12-10+,19-17+
InChIKeyMVGFSVIMAILDQM-QAMMBDAWSA-N
XLogP4.54
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide?
The IUPAC name of (E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide (CID 134996999) is (E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide.
What is the SMILES notation for (E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide?
The canonical SMILES for (E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide is C=C(C/C=C\C=C/CC/C=C/CN(C)C(=O)/C=C(\C)OC)c1ncco1.
What is the InChIKey of (E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide?
The InChIKey is MVGFSVIMAILDQM-QAMMBDAWSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-18(21-22-14-16-26-21)13-11-9-7-5-6-8-10-12-15-23(3)20(24)17-19(2)25-4/h5,7,9-12,14,16-17H,1,6,8,13,15H2,2-4H3/b7-5-,11-9-,12-10+,19-17+.
What are the key properties of (E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide?
(E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide has a molecular weight of 356.47 g/mol, XLogP of 4.54, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxy-N-methyl-N-[(2E,6Z,8Z)-11-(1,3-oxazol-2-yl)dodeca-2,6,8,11-tetraenyl]but-2-enamide is sourced from PubChem (CID 134996999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).