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

C27H34N2O4 — CID 6446173

IUPAC(E)-but-2-enedioic acid;1-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESCc1ccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H30N2.C4H4O4/c1-19-7-11-23(12-8-19)25-15-13-24(14-16-25)18-20-9-10-21-5-3-2-4-6-22(21)17-20;5-3(6)1-2-4(7)8/h7-12,17H,2-6,13-16,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKVVSTAHTIPXCBF-WLHGVMLRSA-N
MW450.58 g/mol
LogP4.30
Rot. Bonds5

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

(E)-but-2-enedioic acid;1-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (PubChem CID 6446173) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
PubChem CID6446173
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Name(E)-but-2-enedioic acid;1-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine
SMILESCc1ccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C23H30N2.C4H4O4/c1-19-7-11-23(12-8-19)25-15-13-24(14-16-25)18-20-9-10-21-5-3-2-4-6-22(21)17-20;5-3(6)1-2-4(7)8/h7-12,17H,2-6,13-16,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKVVSTAHTIPXCBF-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': '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)-3-methyl-6-((3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)(propyl)amino)hexa-2,4-dienoic acid
CID 44410404
(2E,4E)-6-(ethyl(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)amino)-3-methylhexa-2,4-dienoic acid
CID 44410620
(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-[methyl-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
CID 71517677
(E)-3-[4-[propyl-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)amino]phenyl]prop-2-enoic acid
CID 71517676
(E)-3-[4-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-propylamino]phenyl]prop-2-enoic acid
CID 71517678
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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine (CID 6446173) is (E)-but-2-enedioic acid;1-(4-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-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is Cc1ccc(N2CCN(Cc3ccc4c(c3)CCCCC4)CC2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
The InChIKey is KVVSTAHTIPXCBF-WLHGVMLRSA-N. The full InChI is InChI=1S/C23H30N2.C4H4O4/c1-19-7-11-23(12-8-19)25-15-13-24(14-16-25)18-20-9-10-21-5-3-2-4-6-22(21)17-20;5-3(6)1-2-4(7)8/h7-12,17H,2-6,13-16,18H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine?
(E)-but-2-enedioic acid;1-(4-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-(4-methylphenyl)-4-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylmethyl)piperazine is sourced from PubChem (CID 6446173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).