2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid

C20H21NO6 — CID 6448106

IUPAC2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid
SMILESCNCCC1Oc2ccccc2Oc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H17NO2.C4H4O4/c1-17-11-10-14-12-6-2-3-7-13(12)18-15-8-4-5-9-16(15)19-14;5-3(6)1-2-4(7)8/h2-9,14,17H,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLKEZMHGWWGSMIR-WLHGVMLRSA-N
MW371.39 g/mol
LogP3.23
Rot. Bonds5

About 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid

2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid (PubChem CID 6448106) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid
PubChem CID6448106
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid
SMILESCNCCC1Oc2ccccc2Oc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H17NO2.C4H4O4/c1-17-11-10-14-12-6-2-3-7-13(12)18-15-8-4-5-9-16(15)19-14;5-3(6)1-2-4(7)8/h2-9,14,17H,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLKEZMHGWWGSMIR-WLHGVMLRSA-N
XLogP3.23
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid?
The IUPAC name of 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid (CID 6448106) is 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid.
What is the SMILES notation for 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid?
The canonical SMILES for 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid is CNCCC1Oc2ccccc2Oc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid?
The InChIKey is LKEZMHGWWGSMIR-WLHGVMLRSA-N. The full InChI is InChI=1S/C16H17NO2.C4H4O4/c1-17-11-10-14-12-6-2-3-7-13(12)18-15-8-4-5-9-16(15)19-14;5-3(6)1-2-4(7)8/h2-9,14,17H,10-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid?
2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid has a molecular weight of 371.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6H-benzo[b][1,4]benzodioxepin-6-yl)-N-methylethanamine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6448106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).