bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate

C26H37N3O10 — CID 6448113

IUPACbis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(CCN(C)C)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H29N3O2.2C4H4O4/c1-4-23-18(22)21-14-12-20(13-15-21)17(10-11-19(2)3)16-8-6-5-7-9-16;2*5-3(6)1-2-4(7)8/h5-9,17H,4,10-15H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyQBRHJCCFIRGALF-LVEZLNDCSA-N
MW551.59 g/mol
LogP1.88
Rot. Bonds10

About bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate

bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate (PubChem CID 6448113) has the molecular formula C26H37N3O10 and a molecular weight of 551.59 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate
PubChem CID6448113
Molecular FormulaC26H37N3O10
Molecular Weight551.59 g/mol
Exact Mass551.25
IUPAC Namebis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(CCN(C)C)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H29N3O2.2C4H4O4/c1-4-23-18(22)21-14-12-20(13-15-21)17(10-11-19(2)3)16-8-6-5-7-9-16;2*5-3(6)1-2-4(7)8/h5-9,17H,4,10-15H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyQBRHJCCFIRGALF-LVEZLNDCSA-N
XLogP1.88
TPSA185.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.59
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate?
The IUPAC name of bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate (CID 6448113) is bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate.
What is the SMILES notation for bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate?
The canonical SMILES for bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(CCN(C)C)c2ccccc2)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate?
The InChIKey is QBRHJCCFIRGALF-LVEZLNDCSA-N. The full InChI is InChI=1S/C18H29N3O2.2C4H4O4/c1-4-23-18(22)21-14-12-20(13-15-21)17(10-11-19(2)3)16-8-6-5-7-9-16;2*5-3(6)1-2-4(7)8/h5-9,17H,4,10-15H2,1-3H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate?
bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate has a molecular weight of 551.59 g/mol, XLogP of 1.88, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);ethyl 4-[3-(dimethylamino)-1-phenylpropyl]piperazine-1-carboxylate is sourced from PubChem (CID 6448113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).