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

C23H27NO6 — CID 6448104

IUPACN-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid
SMILESCCC(C)NCCC1Oc2ccccc2Oc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23NO2.C4H4O4/c1-3-14(2)20-13-12-17-15-8-4-5-9-16(15)21-18-10-6-7-11-19(18)22-17;5-3(6)1-2-4(7)8/h4-11,14,17,20H,3,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYUAZOJBHJAHNJC-WLHGVMLRSA-N
MW413.47 g/mol
LogP4.40
Rot. Bonds7

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

N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid (PubChem CID 6448104) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid
PubChem CID6448104
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC NameN-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid
SMILESCCC(C)NCCC1Oc2ccccc2Oc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H23NO2.C4H4O4/c1-3-14(2)20-13-12-17-15-8-4-5-9-16(15)21-18-10-6-7-11-19(18)22-17;5-3(6)1-2-4(7)8/h4-11,14,17,20H,3,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYUAZOJBHJAHNJC-WLHGVMLRSA-N
XLogP4.40
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 54.40
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 N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid?
The IUPAC name of N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid (CID 6448104) is N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid?
The canonical SMILES for N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid is CCC(C)NCCC1Oc2ccccc2Oc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid?
The InChIKey is YUAZOJBHJAHNJC-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H23NO2.C4H4O4/c1-3-14(2)20-13-12-17-15-8-4-5-9-16(15)21-18-10-6-7-11-19(18)22-17;5-3(6)1-2-4(7)8/h4-11,14,17,20H,3,12-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid?
N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid has a molecular weight of 413.47 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]butan-2-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 6448104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).