but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate

C22H33N3O7 — CID 69143252

IUPACbut-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate
SMILESCC(C)CCOc1ccc(COC(=O)N2C(C)CNCC2C)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H29N3O3.C4H4O4/c1-13(2)7-8-23-17-6-5-16(11-20-17)12-24-18(22)21-14(3)9-19-10-15(21)4;5-3(6)1-2-4(7)8/h5-6,11,13-15,19H,7-10,12H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOFRHRYNTLONMEW-UHFFFAOYSA-N
MW451.52 g/mol
LogP2.54
Rot. Bonds8

About but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate

but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate (PubChem CID 69143252) has the molecular formula C22H33N3O7 and a molecular weight of 451.52 g/mol. Its IUPAC name is but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebut-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate
PubChem CID69143252
Molecular FormulaC22H33N3O7
Molecular Weight451.52 g/mol
Exact Mass451.23
IUPAC Namebut-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate
SMILESCC(C)CCOc1ccc(COC(=O)N2C(C)CNCC2C)cn1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H29N3O3.C4H4O4/c1-13(2)7-8-23-17-6-5-16(11-20-17)12-24-18(22)21-14(3)9-19-10-15(21)4;5-3(6)1-2-4(7)8/h5-6,11,13-15,19H,7-10,12H2,1-4H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOFRHRYNTLONMEW-UHFFFAOYSA-N
XLogP2.54
TPSA138.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate (CID 69143252) is but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate is CC(C)CCOc1ccc(COC(=O)N2C(C)CNCC2C)cn1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is OFRHRYNTLONMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3.C4H4O4/c1-13(2)7-8-23-17-6-5-16(11-20-17)12-24-18(22)21-14(3)9-19-10-15(21)4;5-3(6)1-2-4(7)8/h5-6,11,13-15,19H,7-10,12H2,1-4H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 451.52 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 69143252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).