ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate

C20H29N3O4 — CID 108965347

IUPACethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C20H29N3O4/c1-6-27-19(26)23-11-9-22(10-12-23)18(25)20(4,5)17(24)21-16-8-7-14(2)13-15(16)3/h7-8,13H,6,9-12H2,1-5H3,(H,21,24)
InChIKeyRDMPSIIAOUCMNM-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.57
Rot. Bonds4

About ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate

ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108965347) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108965347
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(C)cc2C)CC1
InChIInChI=1S/C20H29N3O4/c1-6-27-19(26)23-11-9-22(10-12-23)18(25)20(4,5)17(24)21-16-8-7-14(2)13-15(16)3/h7-8,13H,6,9-12H2,1-5H3,(H,21,24)
InChIKeyRDMPSIIAOUCMNM-UHFFFAOYSA-N
XLogP2.57
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.57
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

ethyl 4-[2,2-dimethyl-3-(3-methylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108965342
ethyl 4-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431101
ethyl 4-[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl]piperazine-1-carboxylate
CID 8932030
ethyl 4-[2-(2,4-dimethylanilino)-2-oxoethyl]piperazin-4-ium-1-carboxylate
CID 2654232
N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960985
ethyl 4-[(2,4-dimethylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 3865225
N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958504
ethyl 4-[2-(2,5-dimethylanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108531030
N-[(2,4-dimethylphenyl)carbamoyl]-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]acetamide
CID 86928300
ethyl 4-[3-(benzylamino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108961528
3-amino-N-(2,4-dimethylphenyl)-3-hydroxyimino-2,2-dimethylpropanamide
CID 76919314
N-(4-chloro-2-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959913

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate (CID 108965347) is ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)(C)C(=O)Nc2ccc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is RDMPSIIAOUCMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-6-27-19(26)23-11-9-22(10-12-23)18(25)20(4,5)17(24)21-16-8-7-14(2)13-15(16)3/h7-8,13H,6,9-12H2,1-5H3,(H,21,24).
What are the key properties of ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108965347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).