(E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

C26H33N3O4 — CID 134227171

IUPAC(E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c(OC)c1
InChIInChI=1S/C26H33N3O4/c1-32-22-9-10-23(24(18-22)33-2)26(31)29-16-12-20(13-17-29)6-3-4-15-28-25(30)11-8-21-7-5-14-27-19-21/h5,7-11,14,18-20H,3-4,6,12-13,15-17H2,1-2H3,(H,28,30)/b11-8+
InChIKeyWVRXKOSBILBZOA-DHZHZOJOSA-N
MW451.57 g/mol
LogP3.95
Rot. Bonds10

About (E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 134227171) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is (E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID134227171
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name(E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c(OC)c1
InChIInChI=1S/C26H33N3O4/c1-32-22-9-10-23(24(18-22)33-2)26(31)29-16-12-20(13-17-29)6-3-4-15-28-25(30)11-8-21-7-5-14-27-19-21/h5,7-11,14,18-20H,3-4,6,12-13,15-17H2,1-2H3,(H,28,30)/b11-8+
InChIKeyWVRXKOSBILBZOA-DHZHZOJOSA-N
XLogP3.95
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide (CID 134227171) is (E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is COc1ccc(C(=O)N2CCC(CCCCNC(=O)/C=C/c3cccnc3)CC2)c(OC)c1.
What is the InChIKey of (E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is WVRXKOSBILBZOA-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-32-22-9-10-23(24(18-22)33-2)26(31)29-16-12-20(13-17-29)6-3-4-15-28-25(30)11-8-21-7-5-14-27-19-21/h5,7-11,14,18-20H,3-4,6,12-13,15-17H2,1-2H3,(H,28,30)/b11-8+.
What are the key properties of (E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 451.57 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[1-(2,4-dimethoxybenzoyl)piperidin-4-yl]butyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 134227171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).