(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate

C24H36N2O7 — CID 13302197

IUPAC(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CCN(c2ccccc2OC)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H32N2O3.C4H4O4/c1-3-25-20(23)12-6-4-5-9-13-21-14-16-22(17-15-21)18-10-7-8-11-19(18)24-2;5-3(6)1-2-4(7)8/h7-8,10-11H,3-6,9,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHCZZEIJLVGYBEP-WLHGVMLRSA-N
MW464.56 g/mol
LogP3.04
Rot. Bonds12

About (E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate

(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate (PubChem CID 13302197) has the molecular formula C24H36N2O7 and a molecular weight of 464.56 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate
PubChem CID13302197
Molecular FormulaC24H36N2O7
Molecular Weight464.56 g/mol
Exact Mass464.25
IUPAC Name(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate
SMILESCCOC(=O)CCCCCCN1CCN(c2ccccc2OC)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H32N2O3.C4H4O4/c1-3-25-20(23)12-6-4-5-9-13-21-14-16-22(17-15-21)18-10-7-8-11-19(18)24-2;5-3(6)1-2-4(7)8/h7-8,10-11H,3-6,9,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHCZZEIJLVGYBEP-WLHGVMLRSA-N
XLogP3.04
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-2,4-dioxoquinazolin-1-yl]hexanoate
CID 13387770
1-carbazol-9-yl-7-[4-(2-methoxyphenyl)piperazin-1-yl]heptan-1-one
CID 122498630
3-[4-(2-methoxyphenyl)piperazin-1-yl]propanamide
CID 10849160
1-(4-hydroxyphenyl)-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexan-1-one
CID 11825129
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
CID 10467259
N-[(2-hydroxyphenyl)methyl]-5-[4-(2-methoxyphenyl)piperazin-1-yl]pentanamide
CID 162643558
(Z)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 46784567
4-[4-(2-ethoxyphenyl)piperazin-1-yl]butanoic acid
CID 119134368
1-[4-(2-methoxyphenyl)piperazin-1-yl]octadecan-1-one
CID 156635306
ethyl 4-[6-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3-oxo-1,4-benzoxazin-4-yl]butanoate;hydrochloride
CID 68977188
6-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(4-propan-2-ylphenyl)hexanamide;hydrochloride
CID 162674778
4-[2-(4-ethoxy-4-oxobutoxy)phenyl]piperazine-1-carboxylic acid
CID 67053278

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate?
The IUPAC name of (E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate (CID 13302197) is (E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate.
What is the SMILES notation for (E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate?
The canonical SMILES for (E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate is CCOC(=O)CCCCCCN1CCN(c2ccccc2OC)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate?
The InChIKey is HCZZEIJLVGYBEP-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H32N2O3.C4H4O4/c1-3-25-20(23)12-6-4-5-9-13-21-14-16-22(17-15-21)18-10-7-8-11-19(18)24-2;5-3(6)1-2-4(7)8/h7-8,10-11H,3-6,9,12-17H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate?
(E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate has a molecular weight of 464.56 g/mol, XLogP of 3.04, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;ethyl 7-[4-(2-methoxyphenyl)piperazin-1-yl]heptanoate is sourced from PubChem (CID 13302197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).