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

C24H30Cl2N2O5 — CID 70383480

IUPAC(Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone
SMILESC=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H26Cl2N2O.C4H4O4/c1-15-7-10-23(11-8-15)14-17-4-2-3-9-24(17)20(25)13-16-5-6-18(21)19(22)12-16;5-3(6)1-2-4(7)8/h5-6,12,17H,1-4,7-11,13-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKUZGSEUFGIIYJN-BTJKTKAUSA-N
MW497.42 g/mol
LogP4.28
Rot. Bonds6

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

(Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone (PubChem CID 70383480) has the molecular formula C24H30Cl2N2O5 and a molecular weight of 497.42 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone
PubChem CID70383480
Molecular FormulaC24H30Cl2N2O5
Molecular Weight497.42 g/mol
Exact Mass496.15
IUPAC Name(Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone
SMILESC=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H26Cl2N2O.C4H4O4/c1-15-7-10-23(11-8-15)14-17-4-2-3-9-24(17)20(25)13-16-5-6-18(21)19(22)12-16;5-3(6)1-2-4(7)8/h5-6,12,17H,1-4,7-11,13-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyKUZGSEUFGIIYJN-BTJKTKAUSA-N
XLogP4.28
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.42
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;1-[[1-[2-(3,4-dichlorophenyl)acetyl]piperidin-2-yl]methyl]piperidin-4-one
CID 70383296
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
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-[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
1-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 15645960
2-[4-[2-(3,4-dichlorophenyl)acetyl]-3-(pyrrolidin-1-ylmethyl)piperazin-1-yl]acetic acid
CID 22707187
2-(3,4-dichlorophenyl)-1-[(2R)-2-(pyrrolidin-1-ium-1-ylmethyl)piperidin-1-yl]ethanone
CID 86306254
2-(3,4-dichlorophenyl)-1-[3-(pyrrolidin-1-ylmethyl)thiomorpholin-4-yl]ethanone
CID 15730161

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
The IUPAC name of (Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone (CID 70383480) is (Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for (Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone is C=C1CCN(CC2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
The InChIKey is KUZGSEUFGIIYJN-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H26Cl2N2O.C4H4O4/c1-15-7-10-23(11-8-15)14-17-4-2-3-9-24(17)20(25)13-16-5-6-18(21)19(22)12-16;5-3(6)1-2-4(7)8/h5-6,12,17H,1-4,7-11,13-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone?
(Z)-but-2-enedioic acid;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone has a molecular weight of 497.42 g/mol, XLogP of 4.28, 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;2-(3,4-dichlorophenyl)-1-[2-[(4-methylidenepiperidin-1-yl)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 70383480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).