N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide

C16H21N3O3 — CID 108944753

IUPACN-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
SMILESCc1cccc(NC(=O)CC(=O)N2CCN(C=O)CC2)c1C
InChIInChI=1S/C16H21N3O3/c1-12-4-3-5-14(13(12)2)17-15(21)10-16(22)19-8-6-18(11-20)7-9-19/h3-5,11H,6-10H2,1-2H3,(H,17,21)
InChIKeySSWLXGZFLSEVKH-UHFFFAOYSA-N
MW303.36 g/mol
LogP0.93
Rot. Bonds4

About N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide

N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide (PubChem CID 108944753) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
PubChem CID108944753
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC NameN-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
SMILESCc1cccc(NC(=O)CC(=O)N2CCN(C=O)CC2)c1C
InChIInChI=1S/C16H21N3O3/c1-12-4-3-5-14(13(12)2)17-15(21)10-16(22)19-8-6-18(11-20)7-9-19/h3-5,11H,6-10H2,1-2H3,(H,17,21)
InChIKeySSWLXGZFLSEVKH-UHFFFAOYSA-N
XLogP0.93
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950321
N-(2-fluorophenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944765
N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950685
4-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108944716
N-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944390
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide
CID 50983685
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418
3-(4-benzylpiperazin-1-yl)-N-(2-methylphenyl)-3-oxopropanamide
CID 108949310
N-(3-chloro-2-methylphenyl)-3-oxo-3-(4-phenylpiperazin-1-yl)propanamide
CID 108949428
N-(2,3-dimethylphenyl)-4-(4-formylpiperazine-1-carbonyl)pyridine-2-carboxamide
CID 109084687
N-(4-tert-butylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944764

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide (CID 108944753) is N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide is Cc1cccc(NC(=O)CC(=O)N2CCN(C=O)CC2)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
The InChIKey is SSWLXGZFLSEVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-12-4-3-5-14(13(12)2)17-15(21)10-16(22)19-8-6-18(11-20)7-9-19/h3-5,11H,6-10H2,1-2H3,(H,17,21).
What are the key properties of N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide?
N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide has a molecular weight of 303.36 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide is sourced from PubChem (CID 108944753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).