3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide

C21H25N3O4 — CID 108965538

IUPAC3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
SMILESCc1cccc(NC(=O)C(C)(C)C(=O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C21H25N3O4/c1-15-6-4-7-16(14-15)22-19(26)21(2,3)20(27)24-11-9-23(10-12-24)18(25)17-8-5-13-28-17/h4-8,13-14H,9-12H2,1-3H3,(H,22,26)
InChIKeyMMEMVVJUHGZAPI-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.54
Rot. Bonds4

About 3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide

3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide (PubChem CID 108965538) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
PubChem CID108965538
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
SMILESCc1cccc(NC(=O)C(C)(C)C(=O)N2CCN(C(=O)c3ccco3)CC2)c1
InChIInChI=1S/C21H25N3O4/c1-15-6-4-7-16(14-15)22-19(26)21(2,3)20(27)24-11-9-23(10-12-24)18(25)17-8-5-13-28-17/h4-8,13-14H,9-12H2,1-3H3,(H,22,26)
InChIKeyMMEMVVJUHGZAPI-UHFFFAOYSA-N
XLogP2.54
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.54
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

2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(3-methylphenyl)acetamide
CID 8932674
2,2-dimethyl-N-(3-methylphenyl)-3-morpholin-4-yl-3-oxopropanamide
CID 108959884
N-[3-[4-(furan-2-carbonyl)piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 34471106
3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
CID 108960915
ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108965342
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958407
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide
CID 108965460
2-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(3-methylphenyl)pyrimidine-4-carboxamide
CID 109310503
3-[4-(furan-2-carbonyl)piperazin-1-yl]-N-(furan-2-ylmethyl)-2,2-dimethyl-3-oxopropanamide
CID 108961363
[4-(2,5-dimethylbenzoyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 38911085
3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-3-oxo-N-(pyridin-3-ylmethyl)propanamide
CID 108963516
N-[3-(2,2-dimethylpropanoylamino)phenyl]-1-(furan-2-carbonyl)piperidine-3-carboxamide
CID 42942172

Frequently Asked Questions

What is the IUPAC name of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide?
The IUPAC name of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide (CID 108965538) is 3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide.
What is the SMILES notation for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide?
The canonical SMILES for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide is Cc1cccc(NC(=O)C(C)(C)C(=O)N2CCN(C(=O)c3ccco3)CC2)c1.
What is the InChIKey of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide?
The InChIKey is MMEMVVJUHGZAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-6-4-7-16(14-15)22-19(26)21(2,3)20(27)24-11-9-23(10-12-24)18(25)17-8-5-13-28-17/h4-8,13-14H,9-12H2,1-3H3,(H,22,26).
What are the key properties of 3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide?
3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide has a molecular weight of 383.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-N-(3-methylphenyl)-3-oxopropanamide is sourced from PubChem (CID 108965538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).