N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide

C23H27N3O3 — CID 108950596

IUPACN-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCC(=O)c1cccc(NC(=O)CC(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H27N3O3/c1-16-6-4-9-21(17(16)2)25-10-12-26(13-11-25)23(29)15-22(28)24-20-8-5-7-19(14-20)18(3)27/h4-9,14H,10-13,15H2,1-3H3,(H,24,28)
InChIKeyJMLQOAJUQYUYIO-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.18
Rot. Bonds5

About N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide

N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide (PubChem CID 108950596) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide
PubChem CID108950596
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide
SMILESCC(=O)c1cccc(NC(=O)CC(=O)N2CCN(c3cccc(C)c3C)CC2)c1
InChIInChI=1S/C23H27N3O3/c1-16-6-4-9-21(17(16)2)25-10-12-26(13-11-25)23(29)15-22(28)24-20-8-5-7-19(14-20)18(3)27/h4-9,14H,10-13,15H2,1-3H3,(H,24,28)
InChIKeyJMLQOAJUQYUYIO-UHFFFAOYSA-N
XLogP3.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(3-acetylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949450
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
N-(3-acetylphenyl)-3-oxo-3-piperidin-1-ylpropanamide
CID 108942443
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 39075982
tert-butyl N-[3-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9271219
(Z)-N-(3-acetylphenyl)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]prop-2-enamide
CID 108856881
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716
3-[[C-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid
CID 46354188
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
2-(4-acetylpiperazin-1-yl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 108996074
N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950685

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide?
The IUPAC name of N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide (CID 108950596) is N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide.
What is the SMILES notation for N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide?
The canonical SMILES for N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide is CC(=O)c1cccc(NC(=O)CC(=O)N2CCN(c3cccc(C)c3C)CC2)c1.
What is the InChIKey of N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide?
The InChIKey is JMLQOAJUQYUYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-16-6-4-9-21(17(16)2)25-10-12-26(13-11-25)23(29)15-22(28)24-20-8-5-7-19(14-20)18(3)27/h4-9,14H,10-13,15H2,1-3H3,(H,24,28).
What are the key properties of N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide?
N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide has a molecular weight of 393.49 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanamide is sourced from PubChem (CID 108950596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).