(E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine

C18H26N2O7 — CID 25153728

IUPAC(E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCNCC2)c(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H22N2O3.C4H4O4/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16;5-3(6)1-2-4(7)8/h4-5,15H,6-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHVPSNXJPICZRII-WLHGVMLRSA-N
MW382.41 g/mol
LogP0.83
Rot. Bonds7

About (E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine

(E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine (PubChem CID 25153728) has the molecular formula C18H26N2O7 and a molecular weight of 382.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
PubChem CID25153728
Molecular FormulaC18H26N2O7
Molecular Weight382.41 g/mol
Exact Mass382.17
IUPAC Name(E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine
SMILESCOc1ccc(CN2CCNCC2)c(OC)c1OC.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H22N2O3.C4H4O4/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16;5-3(6)1-2-4(7)8/h4-5,15H,6-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHVPSNXJPICZRII-WLHGVMLRSA-N
XLogP0.83
TPSA117.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;1-[(4-fluorophenyl)-phenylmethyl]-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine
CID 3063698
1-[(2,3,4-trimethoxyphenyl)methyl]azepane
CID 23736534
bis((E)-but-2-enedioic acid);2,6-ditert-butyl-4-[2-methyl-4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]butan-2-yl]sulfanylphenol
CID 162316273
oxalic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 163326830
phenyl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1148101
1-[3-(2,3,4-trimethoxyphenyl)propyl]piperazine
CID 83934072
1-[(2-methoxy-3,4-dimethylphenyl)methyl]piperazine
CID 59161326
4-[(2,3,4-trimethoxyphenyl)methyl]morpholine
CID 782614
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
1-cyclopentyl-4-[(2,3,4-trimethoxyphenyl)methyl]piperazine;oxalic acid
CID 17366796
1-[4-methoxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 43237144
tert-butyl 2-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]acetate
CID 9127701

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine (CID 25153728) is (E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine is COc1ccc(CN2CCNCC2)c(OC)c1OC.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
The InChIKey is HVPSNXJPICZRII-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H22N2O3.C4H4O4/c1-17-12-5-4-11(13(18-2)14(12)19-3)10-16-8-6-15-7-9-16;5-3(6)1-2-4(7)8/h4-5,15H,6-10H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine?
(E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine has a molecular weight of 382.41 g/mol, XLogP of 0.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[(2,3,4-trimethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 25153728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).