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

C22H28N2O4 — CID 6445884

IUPAC(E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine
SMILESC#CCN1CCN(c2ccc3c(c2)CCCCC3)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H24N2.C4H4O4/c1-2-10-19-11-13-20(14-12-19)18-9-8-16-6-4-3-5-7-17(16)15-18;5-3(6)1-2-4(7)8/h1,8-9,15H,3-7,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZJNCQTOMEAKIHI-WLHGVMLRSA-N
MW384.48 g/mol
LogP2.42
Rot. Bonds4

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

(E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine (PubChem CID 6445884) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine
PubChem CID6445884
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name(E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine
SMILESC#CCN1CCN(c2ccc3c(c2)CCCCC3)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H24N2.C4H4O4/c1-2-10-19-11-13-20(14-12-19)18-9-8-16-6-4-3-5-7-17(16)15-18;5-3(6)1-2-4(7)8/h1,8-9,15H,3-7,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyZJNCQTOMEAKIHI-WLHGVMLRSA-N
XLogP2.42
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Piperazine, 1-(6-methyl-1,1'-biphenyl-3-yl)-4-methyl-, oxalate, hemihydrate
CID 202900
Piperazine, 1-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6445883
Piperazine, 1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6445885
1-Piperazineethanol, alpha-methyl-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6445886
1-Piperazinepropanenitrile, 4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6445887
Piperazine, 1-phenyl-4-((6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6446165
Piperazine, 1-(4-methylphenyl)-4-((6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)methyl)-, (Z)-2-butenedioate (1:1)
CID 6446173
Piperazine, 1-(3-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-ylmethyl)-, (Z)-2-butenedioate (1:1)
CID 6446181
Piperazine, 1-methyl-4-(1-naphthalenyl)-, (Z)-2-butenedioate (1:1)
CID 6446345
Piperazine, 1-ethyl-4-(1-naphthalenyl)-, (Z)-2-butenedioate (1:1)
CID 6446346
Piperazine, 1-(2-naphthalenyl)-, (Z)-2-butenedioate (1:1)
CID 6446348
Piperazine, 1-methyl-4-(2-naphthalenyl)-, (Z)-2-butenedioate (1:1)
CID 6446349

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine (CID 6445884) is (E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine is C#CCN1CCN(c2ccc3c(c2)CCCCC3)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
The InChIKey is ZJNCQTOMEAKIHI-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H24N2.C4H4O4/c1-2-10-19-11-13-20(14-12-19)18-9-8-16-6-4-3-5-7-17(16)15-18;5-3(6)1-2-4(7)8/h1,8-9,15H,3-7,10-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
(E)-but-2-enedioic acid;1-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine has a molecular weight of 384.48 g/mol, XLogP of 2.42, 4 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-prop-2-ynyl-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine is sourced from PubChem (CID 6445884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).