(Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one

C23H28Cl2N2O6 — CID 70383296

IUPAC(Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one
SMILESO=C(O)/C=C\C(=O)O.O=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H24Cl2N2O2.C4H4O4/c20-17-5-4-14(11-18(17)21)12-19(25)23-8-2-1-3-15(23)13-22-9-6-16(24)7-10-22;5-3(6)1-2-4(7)8/h4-5,11,15H,1-3,6-10,12-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyASPYCVFGROWCRN-BTJKTKAUSA-N
MW499.39 g/mol
LogP3.29
Rot. Bonds6

About (Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one

(Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one (PubChem CID 70383296) has the molecular formula C23H28Cl2N2O6 and a molecular weight of 499.39 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one
PubChem CID70383296
Molecular FormulaC23H28Cl2N2O6
Molecular Weight499.39 g/mol
Exact Mass498.13
IUPAC Name(Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one
SMILESO=C(O)/C=C\C(=O)O.O=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C19H24Cl2N2O2.C4H4O4/c20-17-5-4-14(11-18(17)21)12-19(25)23-8-2-1-3-15(23)13-22-9-6-16(24)7-10-22;5-3(6)1-2-4(7)8/h4-5,11,15H,1-3,6-10,12-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyASPYCVFGROWCRN-BTJKTKAUSA-N
XLogP3.29
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 70383480
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone;hydrochloride
CID 11315337
2-(3,4-dichlorophenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 558418
but-2-enedioic acid;1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxylic acid
CID 67916880
2-(3,4-dichlorophenyl)-1-[2-[(3-hydroxypiperidin-1-yl)methyl]piperidin-1-yl]ethanone
CID 67902834
2-(3,4-dichlorophenyl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636502
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
but-2-enedioic acid;ethyl 4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 70362034
2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone
CID 86306254
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161
(2R,4S)-1-[2-(3,4-dichlorophenyl)acetyl]-2-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide;hydrochloride
CID 67916906

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one?
The IUPAC name of (Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one (CID 70383296) is (Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one is O=C(O)/C=C\C(=O)O.O=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one?
The InChIKey is ASPYCVFGROWCRN-BTJKTKAUSA-N. The full InChI is InChI=1S/C19H24Cl2N2O2.C4H4O4/c20-17-5-4-14(11-18(17)21)12-19(25)23-8-2-1-3-15(23)13-22-9-6-16(24)7-10-22;5-3(6)1-2-4(7)8/h4-5,11,15H,1-3,6-10,12-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one?
(Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one has a molecular weight of 499.39 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one is sourced from PubChem (CID 70383296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).