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

C28H36N2O4 — CID 6445885

IUPAC(E)-but-2-enedioic acid;1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(CCCN2CCN(c3ccc4c(c3)CCCCC4)CC2)cc1
InChIInChI=1S/C24H32N2.C4H4O4/c1-3-8-21(9-4-1)10-7-15-25-16-18-26(19-17-25)24-14-13-22-11-5-2-6-12-23(22)20-24;5-3(6)1-2-4(7)8/h1,3-4,8-9,13-14,20H,2,5-7,10-12,15-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPKVYMUSJDDTURY-WLHGVMLRSA-N
MW464.61 g/mol
LogP4.42
Rot. Bonds7

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

(E)-but-2-enedioic acid;1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine (PubChem CID 6445885) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine
PubChem CID6445885
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name(E)-but-2-enedioic acid;1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(CCCN2CCN(c3ccc4c(c3)CCCCC4)CC2)cc1
InChIInChI=1S/C24H32N2.C4H4O4/c1-3-8-21(9-4-1)10-7-15-25-16-18-26(19-17-25)24-14-13-22-11-5-2-6-12-23(22)20-24;5-3(6)1-2-4(7)8/h1,3-4,8-9,13-14,20H,2,5-7,10-12,15-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyPKVYMUSJDDTURY-WLHGVMLRSA-N
XLogP4.42
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.42
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'}

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Related Compounds

(E)-3-[4-[methyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
CID 52933742
(E)-3-[4-[(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 86271283
(E)-3-[4-[(E)-2-phenyl-1-(4-piperidin-1-ylphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 86271285
(2E,4E)-6-(benzyl(3,5-di-tert-butylphenyl)amino)-3-methylhexa-2,4-dienoic acid
CID 44410576
(2E,4E)-3-methyl-6-(propyl(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)amino)hexa-2,4-dienoic acid
CID 44410623
(2E,4E)-6-(ethyl(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)amino)-3-methylhexa-2,4-dienoic acid
CID 44410654
(E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
CID 71517676
Piperazine, 1-(6-methyl-1,1'-biphenyl-3-yl)-4-methyl-, oxalate, hemihydrate
CID 202900
Piperazine, 1-benzyl-4-(6-methyl-1,1'-biphenyl-3-yl)-, oxalate
CID 202902
1-Butanone, 1-(4-fluorophenyl)-4-(4-(5,6,7,8-tetrahydro-2-naphthalenyl)-1-piperazinyl)-, (Z)-2-butenedioate (1:1)
CID 6434555
Piperazine, 1-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6445883
Piperazine, 1-(2-propynyl)-4-(6,7,8,9-tetrahydro-5H-benzocyclohepten-2-yl)-, (Z)-2-butenedioate (1:1)
CID 6445884

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine (CID 6445885) is (E)-but-2-enedioic acid;1-(3-phenylpropyl)-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-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine is O=C(O)/C=C/C(=O)O.c1ccc(CCCN2CCN(c3ccc4c(c3)CCCCC4)CC2)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
The InChIKey is PKVYMUSJDDTURY-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H32N2.C4H4O4/c1-3-8-21(9-4-1)10-7-15-25-16-18-26(19-17-25)24-14-13-22-11-5-2-6-12-23(22)20-24;5-3(6)1-2-4(7)8/h1,3-4,8-9,13-14,20H,2,5-7,10-12,15-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine?
(E)-but-2-enedioic acid;1-(3-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine has a molecular weight of 464.61 g/mol, XLogP of 4.42, 7 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-phenylpropyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)piperazine is sourced from PubChem (CID 6445885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).