2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide

C26H33N3O3 — CID 118121062

IUPAC2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESCCc1cc(/C=C/C(=O)N2CCC(c3cccc(CNC)c3)CC2)ccc1C(=O)NOC
InChIInChI=1S/C26H33N3O3/c1-4-21-16-19(8-10-24(21)26(31)28-32-3)9-11-25(30)29-14-12-22(13-15-29)23-7-5-6-20(17-23)18-27-2/h5-11,16-17,22,27H,4,12-15,18H2,1-3H3,(H,28,31)/b11-9+
InChIKeyASEKOLYXCYRMJS-PKNBQFBNSA-N
MW435.57 g/mol
LogP3.68
Rot. Bonds8

About 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide

2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide (PubChem CID 118121062) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide.

Molecular Properties

Compound Name2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
PubChem CID118121062
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Name2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide
SMILESCCc1cc(/C=C/C(=O)N2CCC(c3cccc(CNC)c3)CC2)ccc1C(=O)NOC
InChIInChI=1S/C26H33N3O3/c1-4-21-16-19(8-10-24(21)26(31)28-32-3)9-11-25(30)29-14-12-22(13-15-29)23-7-5-6-20(17-23)18-27-2/h5-11,16-17,22,27H,4,12-15,18H2,1-3H3,(H,28,31)/b11-9+
InChIKeyASEKOLYXCYRMJS-PKNBQFBNSA-N
XLogP3.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The IUPAC name of 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide (CID 118121062) is 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide is CCc1cc(/C=C/C(=O)N2CCC(c3cccc(CNC)c3)CC2)ccc1C(=O)NOC.
What is the InChIKey of 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
The InChIKey is ASEKOLYXCYRMJS-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-4-21-16-19(8-10-24(21)26(31)28-32-3)9-11-25(30)29-14-12-22(13-15-29)23-7-5-6-20(17-23)18-27-2/h5-11,16-17,22,27H,4,12-15,18H2,1-3H3,(H,28,31)/b11-9+.
What are the key properties of 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide?
2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide has a molecular weight of 435.57 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-methoxy-4-[(E)-3-[4-[3-(methylaminomethyl)phenyl]piperidin-1-yl]-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 118121062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).