N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

C23H26FN3O3 — CID 2188098

IUPACN-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C23H26FN3O3/c1-17-2-6-19(7-3-17)22(28)26-21(16-18-4-8-20(24)9-5-18)23(29)25-10-11-27-12-14-30-15-13-27/h2-9,16H,10-15H2,1H3,(H,25,29)(H,26,28)/b21-16-
InChIKeyMKJAUSDWIYNKED-PGMHBOJBSA-N
MW411.48 g/mol
LogP2.35
Rot. Bonds7

About N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide

N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2188098) has the molecular formula C23H26FN3O3 and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2188098
Molecular FormulaC23H26FN3O3
Molecular Weight411.48 g/mol
Exact Mass411.20
IUPAC NameN-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCCN2CCOCC2)cc1
InChIInChI=1S/C23H26FN3O3/c1-17-2-6-19(7-3-17)22(28)26-21(16-18-4-8-20(24)9-5-18)23(29)25-10-11-27-12-14-30-15-13-27/h2-9,16H,10-15H2,1H3,(H,25,29)(H,26,28)/b21-16-
InChIKeyMKJAUSDWIYNKED-PGMHBOJBSA-N
XLogP2.35
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide (CID 2188098) is N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C\c2ccc(F)cc2)C(=O)NCCN2CCOCC2)cc1.
What is the InChIKey of N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is MKJAUSDWIYNKED-PGMHBOJBSA-N. The full InChI is InChI=1S/C23H26FN3O3/c1-17-2-6-19(7-3-17)22(28)26-21(16-18-4-8-20(24)9-5-18)23(29)25-10-11-27-12-14-30-15-13-27/h2-9,16H,10-15H2,1H3,(H,25,29)(H,26,28)/b21-16-.
What are the key properties of N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide?
N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 411.48 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-fluorophenyl)-3-(2-morpholin-4-ylethylamino)-3-oxoprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2188098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).