(E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine

C27H34N2O4 — CID 6446181

IUPAC(E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESCc1cccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H30N2.C4H4O4/c1-19-6-5-9-23(16-19)25-14-12-24(13-15-25)18-20-10-11-21-7-3-2-4-8-22(21)17-20;5-3(6)1-2-4(7)8/h5-6,9-11,16-17H,2-4,7-8,12-15,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQAFIMYBTWHZZSO-WLHGVMLRSA-N
MW450.58 g/mol
LogP4.30
Rot. Bonds5

About (E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine

(E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (PubChem CID 6446181) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
PubChem CID6446181
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESCc1cccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H30N2.C4H4O4/c1-19-6-5-9-23(16-19)25-14-12-24(13-15-25)18-20-10-11-21-7-3-2-4-8-22(21)17-20;5-3(6)1-2-4(7)8/h5-6,9-11,16-17H,2-4,7-8,12-15,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQAFIMYBTWHZZSO-WLHGVMLRSA-N
XLogP4.30
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.30
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;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (CID 6446181) is (E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is Cc1cccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The InChIKey is QAFIMYBTWHZZSO-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H30N2.C4H4O4/c1-19-6-5-9-23(16-19)25-14-12-24(13-15-25)18-20-10-11-21-7-3-2-4-8-22(21)17-20;5-3(6)1-2-4(7)8/h5-6,9-11,16-17H,2-4,7-8,12-15,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
(E)-but-2-enedioic acid;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine has a molecular weight of 450.58 g/mol, XLogP of 4.30, 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;1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is sourced from PubChem (CID 6446181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).