N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

C21H21ClN2O4 — CID 1324039

IUPACN-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H21ClN2O4/c1-27-18-8-4-16(5-9-18)20(25)23-19(14-15-2-6-17(22)7-3-15)21(26)24-10-12-28-13-11-24/h2-9,14H,10-13H2,1H3,(H,23,25)
InChIKeyMHHQIFFHCQBSGV-UHFFFAOYSA-N
MW400.86 g/mol
LogP2.98
Rot. Bonds5

About N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide

N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (PubChem CID 1324039) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
PubChem CID1324039
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC NameN-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H21ClN2O4/c1-27-18-8-4-16(5-9-18)20(25)23-19(14-15-2-6-17(22)7-3-15)21(26)24-10-12-28-13-11-24/h2-9,14H,10-13H2,1H3,(H,23,25)
InChIKeyMHHQIFFHCQBSGV-UHFFFAOYSA-N
XLogP2.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-(2-methylpropoxy)benzamide
CID 1337441
N-[1-(4-methoxyphenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 2839706
N-[1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 3090292
N-[1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 1354733
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100669
N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2302588
N-[(Z)-1-(4-chlorophenyl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2100668
N-[3-(2,6-dimethylmorpholin-4-yl)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2790304
N-[(Z)-3-morpholin-4-yl-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 6531421
N-[1-(2-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 3114615
N-[1-(1,3-benzodioxol-5-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1308779
N-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide (CID 1324039) is N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(=Cc2ccc(Cl)cc2)C(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
The InChIKey is MHHQIFFHCQBSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-27-18-8-4-16(5-9-18)20(25)23-19(14-15-2-6-17(22)7-3-15)21(26)24-10-12-28-13-11-24/h2-9,14H,10-13H2,1H3,(H,23,25).
What are the key properties of N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide?
N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide has a molecular weight of 400.86 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 1324039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).