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

C28H32N2O10 — CID 6448102

IUPAC1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid)
SMILESCN1CCN(CCC2Oc3ccccc3Oc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2O2.2C4H4O4/c1-21-12-14-22(15-13-21)11-10-18-16-6-2-3-7-17(16)23-19-8-4-5-9-20(19)24-18;2*5-3(6)1-2-4(7)8/h2-9,18H,10-15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyFXDMSNMLFJHPPJ-LVEZLNDCSA-N
MW556.57 g/mol
LogP2.97
Rot. Bonds7

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

1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid) (PubChem CID 6448102) has the molecular formula C28H32N2O10 and a molecular weight of 556.57 g/mol. Its IUPAC name is 1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid)
PubChem CID6448102
Molecular FormulaC28H32N2O10
Molecular Weight556.57 g/mol
Exact Mass556.21
IUPAC Name1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid)
SMILESCN1CCN(CCC2Oc3ccccc3Oc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H24N2O2.2C4H4O4/c1-21-12-14-22(15-13-21)11-10-18-16-6-2-3-7-17(16)23-19-8-4-5-9-20(19)24-18;2*5-3(6)1-2-4(7)8/h2-9,18H,10-15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyFXDMSNMLFJHPPJ-LVEZLNDCSA-N
XLogP2.97
TPSA174.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid) with MolForge

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Launch Full Analysis

Related Compounds

4-(2-benzylphenoxy)-1-methylpiperidine;(E)-but-2-enedioic acid
CID 134135965
11H-Dibenzo(b,e)(1,4)dioxepin-11-propanamine, N,N-dimethyl-, (Z)-2-butenedioate (1:1)
CID 6435414
3-Buten-2-one, 3-(2-(2-hydroxy-3-(4-methyl-1-piperazinyl)propoxy)phenoxy)-4-phenyl-, maleate (1:2), (Z)-
CID 6435719
3-Buten-2-one, 3-(2-(3-(4-methyl-1-piperazinyl)propoxy)phenoxy)-4-phenyl-, maleate (1:2), (Z)-
CID 6435739
Spiro(dibenz(b,e)oxepin-11,2'-(1',3')dioxolane), 6,11-dihydro-4'-(4-methylpiperazinyl)methyl-, dimaleate
CID 6445685
1-Piperazinepropionic acid, 4-(2-((o-methoxyphenyl)phenylmethoxy)ethyl)-, dimaleate
CID 6446526
11H-Dibenzo(b,e)(1,4)dioxepin-11-ethanamine, N,N-diethyl-, (+-)-, (E)-2-butenedioate (1:1)
CID 6448100
11H-Dibenzo(b,e)(1,4)dioxepin-11-ethanamine, 2-chloro-N,N-diethyl-, (E)-2-butenedioate (1:1)
CID 6448101
11H-Dibenzo(b,e)(1,4)dioxepin-11-ethanamine, N,N-dimethyl-, (+-)-, (E)-2-butenedioate (1:1)
CID 6448103
11H-Dibenzo(b,e)(1,4)dioxepin-11-ethanamine, N-(1-methylpropyl)-, (E)-2-butenedioate (1:1)
CID 6448104
11H-Dibenzo(b,e)(1,4)dioxepin-11-ethanamine, N-(1,1-dimethylethyl)-, (+-)-, (E)-2-butenedioate (1:1)
CID 6448105
11H-Dibenzo(b,e)(1,4)dioxepin-11-ethanamine, N-methyl-, (+-)-, (E)-2-butenedioate (1:1)
CID 6448106

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid)?
The IUPAC name of 1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid) (CID 6448102) is 1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid) is CN1CCN(CCC2Oc3ccccc3Oc3ccccc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid)?
The InChIKey is FXDMSNMLFJHPPJ-LVEZLNDCSA-N. The full InChI is InChI=1S/C20H24N2O2.2C4H4O4/c1-21-12-14-22(15-13-21)11-10-18-16-6-2-3-7-17(16)23-19-8-4-5-9-20(19)24-18;2*5-3(6)1-2-4(7)8/h2-9,18H,10-15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid)?
1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid) has a molecular weight of 556.57 g/mol, XLogP of 2.97, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6H-benzo[b][1,4]benzodioxepin-6-yl)ethyl]-4-methylpiperazine;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 6448102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).