N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide

C22H24N2O5 — CID 1118397

IUPACN-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)cc1OC
InChIInChI=1S/C22H24N2O5/c1-27-19-9-8-16(15-20(19)28-2)14-18(22(26)24-10-12-29-13-11-24)23-21(25)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,23,25)/b18-14+
InChIKeyWUAKMWVCOYYHGG-NBVRZTHBSA-N
MW396.44 g/mol
LogP2.33
Rot. Bonds6

About N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1118397) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1118397
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC NameN-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)cc1OC
InChIInChI=1S/C22H24N2O5/c1-27-19-9-8-16(15-20(19)28-2)14-18(22(26)24-10-12-29-13-11-24)23-21(25)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,23,25)/b18-14+
InChIKeyWUAKMWVCOYYHGG-NBVRZTHBSA-N
XLogP2.33
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide (CID 1118397) is N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N2CCOCC2)cc1OC.
What is the InChIKey of N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is WUAKMWVCOYYHGG-NBVRZTHBSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-27-19-9-8-16(15-20(19)28-2)14-18(22(26)24-10-12-29-13-11-24)23-21(25)17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3,(H,23,25)/b18-14+.
What are the key properties of N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 396.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3,4-dimethoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1118397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).