(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine

C22H25NO5 — CID 6448356

IUPAC(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1Oc2ccccc2Cc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21NO.C4H4O4/c1-19(2)12-11-18-16-9-5-3-7-14(16)13-15-8-4-6-10-17(15)20-18;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGJOPBNTZYNJTKU-WLHGVMLRSA-N
MW383.44 g/mol
LogP3.37
Rot. Bonds5

About (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine

(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine (PubChem CID 6448356) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine
PubChem CID6448356
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine
SMILESCN(C)CCC1Oc2ccccc2Cc2ccccc21.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H21NO.C4H4O4/c1-19(2)12-11-18-16-9-5-3-7-14(16)13-15-8-4-6-10-17(15)20-18;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyGJOPBNTZYNJTKU-WLHGVMLRSA-N
XLogP3.37
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine?
The IUPAC name of (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine (CID 6448356) is (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine is CN(C)CCC1Oc2ccccc2Cc2ccccc21.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine?
The InChIKey is GJOPBNTZYNJTKU-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H21NO.C4H4O4/c1-19(2)12-11-18-16-9-5-3-7-14(16)13-15-8-4-6-10-17(15)20-18;5-3(6)1-2-4(7)8/h3-10,18H,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine?
(E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine has a molecular weight of 383.44 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-(6,11-dihydrobenzo[c][1]benzoxepin-6-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 6448356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).