N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide

C21H25N3O2 — CID 108949408

IUPACN-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
SMILESCc1ccc(NC(=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H25N3O2/c1-16-8-9-18(14-17(16)2)22-20(25)15-21(26)24-12-10-23(11-13-24)19-6-4-3-5-7-19/h3-9,14H,10-13,15H2,1-2H3,(H,22,25)
InChIKeyOARUDMVHTJDMAX-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.98
Rot. Bonds4

About N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide

N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide (PubChem CID 108949408) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
PubChem CID108949408
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
SMILESCc1ccc(NC(=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C21H25N3O2/c1-16-8-9-18(14-17(16)2)22-20(25)15-21(26)24-12-10-23(11-13-24)19-6-4-3-5-7-19/h3-9,14H,10-13,15H2,1-2H3,(H,22,25)
InChIKeyOARUDMVHTJDMAX-UHFFFAOYSA-N
XLogP2.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
ethyl 4-[[3-oxo-3-(4-phenylpiperazin-1-yl)propanoyl]amino]benzoate
CID 108949464
N-(3,4-difluorophenyl)-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950492
N-[3-methyl-4-(propanoylamino)phenyl]-4-phenylpiperazine-1-carboxamide
CID 51116419
3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(4-propan-2-ylphenyl)propanamide
CID 108950444
N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949428
N-(3-chloro-4-methylphenyl)-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108942043
N-(3-chloro-4-methylphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108943529
N-[2-(dimethylamino)ethyl]-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108943819
3,4-dimethyl-N-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]benzenesulfonamide
CID 3466822
2-(2-methylphenyl)-N-[4-(4-phenylpiperazin-1-yl)phenyl]acetamide
CID 112983952
N-[3-[[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]amino]phenyl]acetamide
CID 109027097

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide (CID 108949408) is N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide is Cc1ccc(NC(=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide?
The InChIKey is OARUDMVHTJDMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16-8-9-18(14-17(16)2)22-20(25)15-21(26)24-12-10-23(11-13-24)19-6-4-3-5-7-19/h3-9,14H,10-13,15H2,1-2H3,(H,22,25).
What are the key properties of N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide?
N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide has a molecular weight of 351.45 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide is sourced from PubChem (CID 108949408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).