(E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one

C24H34N2O3 — CID 148501942

IUPAC(E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one
SMILESCC(=O)N1CCCC(CCC2CCN(c3ccccc3/C=C/C(=O)CO)CC2)C1
InChIInChI=1S/C24H34N2O3/c1-19(28)26-14-4-5-21(17-26)9-8-20-12-15-25(16-13-20)24-7-3-2-6-22(24)10-11-23(29)18-27/h2-3,6-7,10-11,20-21,27H,4-5,8-9,12-18H2,1H3/b11-10+
InChIKeyMKUYKWSJODNRNE-ZHACJKMWSA-N
MW398.55 g/mol
LogP3.52
Rot. Bonds7

About (E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one

(E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one (PubChem CID 148501942) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is (E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one
PubChem CID148501942
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name(E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one
SMILESCC(=O)N1CCCC(CCC2CCN(c3ccccc3/C=C/C(=O)CO)CC2)C1
InChIInChI=1S/C24H34N2O3/c1-19(28)26-14-4-5-21(17-26)9-8-20-12-15-25(16-13-20)24-7-3-2-6-22(24)10-11-23(29)18-27/h2-3,6-7,10-11,20-21,27H,4-5,8-9,12-18H2,1H3/b11-10+
InChIKeyMKUYKWSJODNRNE-ZHACJKMWSA-N
XLogP3.52
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one?
The IUPAC name of (E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one (CID 148501942) is (E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one.
What is the SMILES notation for (E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one?
The canonical SMILES for (E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one is CC(=O)N1CCCC(CCC2CCN(c3ccccc3/C=C/C(=O)CO)CC2)C1.
What is the InChIKey of (E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one?
The InChIKey is MKUYKWSJODNRNE-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-19(28)26-14-4-5-21(17-26)9-8-20-12-15-25(16-13-20)24-7-3-2-6-22(24)10-11-23(29)18-27/h2-3,6-7,10-11,20-21,27H,4-5,8-9,12-18H2,1H3/b11-10+.
What are the key properties of (E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one?
(E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one has a molecular weight of 398.55 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[4-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]phenyl]-1-hydroxybut-3-en-2-one is sourced from PubChem (CID 148501942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).