(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)

C30H40N4O8 — CID 174331907

IUPAC(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)
SMILESO=C(O)/C=C\C(=O)O.O=C(OCCN1CCNCC1)c1ccccc1.O=C(OCCN1CCNCC1)c1ccccc1
InChIInChI=1S/2C13H18N2O2.C4H4O4/c2*16-13(12-4-2-1-3-5-12)17-11-10-15-8-6-14-7-9-15;5-3(6)1-2-4(7)8/h2*1-5,14H,6-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyLNPPEVRUJKGHDQ-KSBRXOFISA-N
MW584.67 g/mol
LogP1.21
Rot. Bonds10

About (Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)

(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate) (PubChem CID 174331907) has the molecular formula C30H40N4O8 and a molecular weight of 584.67 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate).

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)
PubChem CID174331907
Molecular FormulaC30H40N4O8
Molecular Weight584.67 g/mol
Exact Mass584.28
IUPAC Name(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)
SMILESO=C(O)/C=C\C(=O)O.O=C(OCCN1CCNCC1)c1ccccc1.O=C(OCCN1CCNCC1)c1ccccc1
InChIInChI=1S/2C13H18N2O2.C4H4O4/c2*16-13(12-4-2-1-3-5-12)17-11-10-15-8-6-14-7-9-15;5-3(6)1-2-4(7)8/h2*1-5,14H,6-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1-
InChIKeyLNPPEVRUJKGHDQ-KSBRXOFISA-N
XLogP1.21
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.67
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-piperazin-1-ylpropyl benzoate;2,2,2-trifluoroacetic acid
CID 175704265
2-(4-benzylpiperazin-1-yl)ethyl benzoate
CID 24842101
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl pyridine-3-carboxylate
CID 6434550
bis((Z)-but-2-enedioic acid);2-(4-methylpiperazin-1-yl)ethyl 1-oxidopyridin-1-ium-3-carboxylate
CID 6434410
4-O-ethyl 1-O-(2-piperazin-1-ylethyl) 2-aminobenzene-1,4-dicarboxylate
CID 174950585
2-piperidin-1-ylethyl 4-fluorobenzoate
CID 755786
2-[(3R)-3-methoxypyrrolidin-1-yl]ethyl benzoate
CID 130427918
2-pyrrolidin-1-ylethyl 4-aminobenzoate
CID 10243125
2-piperazin-1-ylethyl carbonochloridate
CID 19711096
2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl 4-fluorobenzoate
CID 16645445
2-(2,4-dioxopyrimidin-1-yl)ethyl benzoate
CID 151246005

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)?
The IUPAC name of (Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate) (CID 174331907) is (Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate).
What is the SMILES notation for (Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)?
The canonical SMILES for (Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate) is O=C(O)/C=C\C(=O)O.O=C(OCCN1CCNCC1)c1ccccc1.O=C(OCCN1CCNCC1)c1ccccc1.
What is the InChIKey of (Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)?
The InChIKey is LNPPEVRUJKGHDQ-KSBRXOFISA-N. The full InChI is InChI=1S/2C13H18N2O2.C4H4O4/c2*16-13(12-4-2-1-3-5-12)17-11-10-15-8-6-14-7-9-15;5-3(6)1-2-4(7)8/h2*1-5,14H,6-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate)?
(Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate) has a molecular weight of 584.67 g/mol, XLogP of 1.21, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;bis(2-piperazin-1-ylethyl benzoate) is sourced from PubChem (CID 174331907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).