N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C21H24N2O3 — CID 5437799

IUPACN-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-15-5-7-17(8-6-15)20(24)22-19(14-18-4-3-13-26-18)21(25)23-11-9-16(2)10-12-23/h3-8,13-14,16H,9-12H2,1-2H3,(H,22,24)/b19-14+
InChIKeyGCUQSYHWZLYJKT-XMHGGMMESA-N
MW352.43 g/mol
LogP3.62
Rot. Bonds4

About N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 5437799) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID5437799
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC NameN-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C21H24N2O3/c1-15-5-7-17(8-6-15)20(24)22-19(14-18-4-3-13-26-18)21(25)23-11-9-16(2)10-12-23/h3-8,13-14,16H,9-12H2,1-2H3,(H,22,24)/b19-14+
InChIKeyGCUQSYHWZLYJKT-XMHGGMMESA-N
XLogP3.62
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 5437799) is N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C/c2ccco2)C(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is GCUQSYHWZLYJKT-XMHGGMMESA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-5-7-17(8-6-15)20(24)22-19(14-18-4-3-13-26-18)21(25)23-11-9-16(2)10-12-23/h3-8,13-14,16H,9-12H2,1-2H3,(H,22,24)/b19-14+.
What are the key properties of N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 352.43 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 5437799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).