(E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine

C22H32N2O7 — CID 21296377

IUPAC(E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine
SMILESCCOc1ccc2c(c1)OCCC1C2OCCN1CCN(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H28N2O3.C4H4O4/c1-4-21-14-5-6-15-17(13-14)22-11-7-16-18(15)23-12-10-20(16)9-8-19(2)3;5-3(6)1-2-4(7)8/h5-6,13,16,18H,4,7-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBZQHYAVEDCNRFC-WLHGVMLRSA-N
MW436.51 g/mol
LogP1.88
Rot. Bonds7

About (E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine

(E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine (PubChem CID 21296377) has the molecular formula C22H32N2O7 and a molecular weight of 436.51 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine
PubChem CID21296377
Molecular FormulaC22H32N2O7
Molecular Weight436.51 g/mol
Exact Mass436.22
IUPAC Name(E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine
SMILESCCOc1ccc2c(c1)OCCC1C2OCCN1CCN(C)C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H28N2O3.C4H4O4/c1-4-21-14-5-6-15-17(13-14)22-11-7-16-18(15)23-12-10-20(16)9-8-19(2)3;5-3(6)1-2-4(7)8/h5-6,13,16,18H,4,7-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyBZQHYAVEDCNRFC-WLHGVMLRSA-N
XLogP1.88
TPSA108.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine (CID 21296377) is (E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine is CCOc1ccc2c(c1)OCCC1C2OCCN1CCN(C)C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine?
The InChIKey is BZQHYAVEDCNRFC-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H28N2O3.C4H4O4/c1-4-21-14-5-6-15-17(13-14)22-11-7-16-18(15)23-12-10-20(16)9-8-19(2)3;5-3(6)1-2-4(7)8/h5-6,13,16,18H,4,7-12H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine?
(E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine has a molecular weight of 436.51 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 21296377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).