(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one

C21H28N2O4 — CID 90616321

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCOC1CCN(C2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C21H28N2O4/c1-25-18-8-12-22(13-9-18)17-6-10-23(11-7-17)21(24)5-3-16-2-4-19-20(14-16)27-15-26-19/h2-5,14,17-18H,6-13,15H2,1H3/b5-3+
InChIKeyRAKAOGZCMZDIOM-HWKANZROSA-N
MW372.47 g/mol
LogP2.53
Rot. Bonds4

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one (PubChem CID 90616321) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
PubChem CID90616321
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one
SMILESCOC1CCN(C2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)CC1
InChIInChI=1S/C21H28N2O4/c1-25-18-8-12-22(13-9-18)17-6-10-23(11-7-17)21(24)5-3-16-2-4-19-20(14-16)27-15-26-19/h2-5,14,17-18H,6-13,15H2,1H3/b5-3+
InChIKeyRAKAOGZCMZDIOM-HWKANZROSA-N
XLogP2.53
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]morpholine-3,5-dione
CID 131703185
1-[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]pyrrolidin-2-one
CID 71782909
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-hydroxy-3-methylpiperidin-1-yl)prop-2-en-1-one
CID 114679815
(E)-1-(azepan-1-yl)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 6176841
(Z)-3-(1,3-benzodioxol-5-yl)-N-[[1-[(Z)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]prop-2-enamide
CID 2171808
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-pyrazin-2-yloxypiperidin-1-yl)prop-2-en-1-one
CID 71799214
methyl 1-[(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoyl]piperidine-4-carboxylate
CID 108754986
ethyl 4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 881665
(E)-1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 9296193
3-(1,3-benzodioxol-5-yl)-1-(1,1-dioxo-7-phenyl-1,4-thiazepan-4-yl)prop-2-en-1-one
CID 171130663
(E)-3-(1,3-benzodioxol-5-yl)-1-[3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 117054415
3-(1,3-benzodioxol-5-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76991236

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one (CID 90616321) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one is COC1CCN(C2CCN(C(=O)/C=C/c3ccc4c(c3)OCO4)CC2)CC1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
The InChIKey is RAKAOGZCMZDIOM-HWKANZROSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-25-18-8-12-22(13-9-18)17-6-10-23(11-7-17)21(24)5-3-16-2-4-19-20(14-16)27-15-26-19/h2-5,14,17-18H,6-13,15H2,1H3/b5-3+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one has a molecular weight of 372.47 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-(4-methoxypiperidin-1-yl)piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90616321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).