(E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine

C23H28N2O4 — CID 6445238

IUPAC(E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine
SMILESCN1CCN(C(Cc2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2.C4H4O4/c1-20-12-14-21(15-13-20)19(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17;5-3(6)1-2-4(7)8/h2-11,19H,12-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRHFQPTDTHFVLAU-WLHGVMLRSA-N
MW396.49 g/mol
LogP2.93
Rot. Bonds6

About (E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine

(E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine (PubChem CID 6445238) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine
PubChem CID6445238
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Name(E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine
SMILESCN1CCN(C(Cc2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C19H24N2.C4H4O4/c1-20-12-14-21(15-13-20)19(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17;5-3(6)1-2-4(7)8/h2-11,19H,12-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyRHFQPTDTHFVLAU-WLHGVMLRSA-N
XLogP2.93
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.93
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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Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-8-phenyl-, 2-butenedioate (1:1)
CID 6447392
4-Ppbp maleate
CID 11682970
(E)-4-(4-benzhydrylpiperazin-1-yl)-4-oxobut-2-enoic acid
CID 808806
1-Benzyl-4-(2-phenylpropyl)piperazine;oxalic acid
CID 23724195
Egyt 2760
CID 6442928
(E)-but-2-enedioic acid;N-[(2-methylphenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411139
(E)-but-2-enedioic acid;N-[(3-methylphenyl)methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 44411147
(4-Benzhydryl-piperazin-1-yl)-acetic acid
CID 4741586
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
1-Benzhydryl-4-benzylpiperazine;oxalic acid
CID 23724260
1-benzyl-N-(2-phenylethyl)piperidin-4-amine;bis((E)-but-2-enedioic acid)
CID 45488276
(Z)-but-2-enedioic acid;2-[cyclohexyl(methyl)amino]-N-[cyclohexyl(phenyl)methyl]acetamide
CID 54583060

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine (CID 6445238) is (E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine is CN1CCN(C(Cc2ccccc2)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine?
The InChIKey is RHFQPTDTHFVLAU-WLHGVMLRSA-N. The full InChI is InChI=1S/C19H24N2.C4H4O4/c1-20-12-14-21(15-13-20)19(18-10-6-3-7-11-18)16-17-8-4-2-5-9-17;5-3(6)1-2-4(7)8/h2-11,19H,12-16H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine?
(E)-but-2-enedioic acid;1-(1,2-diphenylethyl)-4-methylpiperazine has a molecular weight of 396.49 g/mol, XLogP of 2.93, 6 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-(1,2-diphenylethyl)-4-methylpiperazine is sourced from PubChem (CID 6445238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).