(Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine

C27H32N2O4 — CID 72715713

IUPAC(Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine
SMILESCC1=C(CCN2CCN(C)CC2)c2cccc(-c3ccccc3)c2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H28N2.C4H4O4/c1-18-17-23-21(19-7-4-3-5-8-19)9-6-10-22(23)20(18)11-12-25-15-13-24(2)14-16-25;5-3(6)1-2-4(7)8/h3-10H,11-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOYZWXZYTJPUPMP-BTJKTKAUSA-N
MW448.56 g/mol
LogP4.03
Rot. Bonds6

About (Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine

(Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine (PubChem CID 72715713) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine
PubChem CID72715713
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name(Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine
SMILESCC1=C(CCN2CCN(C)CC2)c2cccc(-c3ccccc3)c2C1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H28N2.C4H4O4/c1-18-17-23-21(19-7-4-3-5-8-19)9-6-10-22(23)20(18)11-12-25-15-13-24(2)14-16-25;5-3(6)1-2-4(7)8/h3-10H,11-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOYZWXZYTJPUPMP-BTJKTKAUSA-N
XLogP4.03
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.03
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

but-2-enedioic acid;1-[2-[2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-methylpiperazine
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(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
3-(4-methylpiperazin-1-yl)-1-phenylpropan-1-one chloride
CID 21231581
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1-methyl-4-[2-(4-pyridin-4-yl-3H-inden-1-yl)ethyl]-1,4-diazepane
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1-methyl-4-[3-(2-phenylphenyl)but-2-enyl]piperazine
CID 70595509
5-(4-methylpiperazin-1-yl)-N-(4-phenylphenyl)pentanamide
CID 118735725
[3-amino-2-[3-(4-methylpiperazin-1-yl)propyl]phenyl]-phenylmethanone
CID 19911322
N-methyl-3-(4-methylpiperazin-1-yl)-N-phenylpropanamide
CID 110856844
(Z)-but-2-enedioic acid;11-(2-pyrrolidin-1-ylethyl)-10,12-dihydro-5H-benzo[d][2]benzazocine
CID 6444800
(E)-3-[2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102804

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine (CID 72715713) is (Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine is CC1=C(CCN2CCN(C)CC2)c2cccc(-c3ccccc3)c2C1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine?
The InChIKey is OYZWXZYTJPUPMP-BTJKTKAUSA-N. The full InChI is InChI=1S/C23H28N2.C4H4O4/c1-18-17-23-21(19-7-4-3-5-8-19)9-6-10-22(23)20(18)11-12-25-15-13-24(2)14-16-25;5-3(6)1-2-4(7)8/h3-10H,11-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine?
(Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine has a molecular weight of 448.56 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-methyl-4-[2-(2-methyl-4-phenyl-3H-inden-1-yl)ethyl]piperazine is sourced from PubChem (CID 72715713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).