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

C18H25N3O4 — CID 108950321

IUPACethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C18H25N3O4/c1-4-25-18(24)21-10-8-20(9-11-21)17(23)12-16(22)19-15-7-5-6-13(2)14(15)3/h5-7H,4,8-12H2,1-3H3,(H,19,22)
InChIKeyGNAKHSUEVCFSSA-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.93
Rot. Bonds4

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

ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108950321) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108950321
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2cccc(C)c2C)CC1
InChIInChI=1S/C18H25N3O4/c1-4-25-18(24)21-10-8-20(9-11-21)17(23)12-16(22)19-15-7-5-6-13(2)14(15)3/h5-7H,4,8-12H2,1-3H3,(H,19,22)
InChIKeyGNAKHSUEVCFSSA-UHFFFAOYSA-N
XLogP1.93
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.93
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-(2,3-dimethylphenyl)-3-(4-formylpiperazin-1-yl)-3-oxopropanamide
CID 108944753
ethyl 4-[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]piperazine-1-carboxylate
CID 8931960
ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950350
ethyl 4-[3-oxo-3-(quinolin-8-ylamino)propanoyl]piperazine-1-carboxylate
CID 108950376
N-(2,3-dimethylphenyl)-3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950685
N-(2,3-dimethylphenyl)-2-(4-propanoylpiperazin-1-yl)acetamide
CID 27859826
ethyl 4-[4-[(2,3-dimethylphenyl)carbamoyl]piperazin-1-yl]piperidine-1-carboxylate
CID 113110044
N-(2,3-dimethylphenyl)-3-oxo-3-[4-(1-pyrrolidin-1-ylethyl)piperidin-1-yl]propanamide
CID 50983685
N-(2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944390
ethyl 4-[3-(4-acetamidoanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950364
N-(2,3-dimethylphenyl)-2-(4-pentanoylpiperazin-1-yl)acetamide
CID 27859808
N-(3-chloro-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944418

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate (CID 108950321) is ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(=O)Nc2cccc(C)c2C)CC1.
What is the InChIKey of ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is GNAKHSUEVCFSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-4-25-18(24)21-10-8-20(9-11-21)17(23)12-16(22)19-15-7-5-6-13(2)14(15)3/h5-7H,4,8-12H2,1-3H3,(H,19,22).
What are the key properties of ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,3-dimethylanilino)-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108950321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).