ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate

C18H25N3O6 — CID 108950355

IUPACethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C18H25N3O6/c1-4-27-18(24)21-9-7-20(8-10-21)17(23)12-16(22)19-14-11-13(25-2)5-6-15(14)26-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,22)
InChIKeyKSONHNVRWRFXDZ-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.33
Rot. Bonds6

About ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate

ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate (PubChem CID 108950355) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
PubChem CID108950355
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC Nameethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CC(=O)Nc2cc(OC)ccc2OC)CC1
InChIInChI=1S/C18H25N3O6/c1-4-27-18(24)21-9-7-20(8-10-21)17(23)12-16(22)19-14-11-13(25-2)5-6-15(14)26-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,22)
InChIKeyKSONHNVRWRFXDZ-UHFFFAOYSA-N
XLogP1.33
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-dimethoxyphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944436
ethyl 3-(2,5-dimethoxyanilino)-3-oxopropanoate
CID 12866654
3-(4-benzylpiperidin-1-yl)-N-(2,5-dimethoxyphenyl)-3-oxopropanamide
CID 108952160
N-(5-chloro-2-methoxyphenyl)-3-(4-ethylpiperazin-1-yl)-3-oxopropanamide
CID 108944601
ethyl 4-[2-[(2S)-2-[2-(2,5-dimethoxyanilino)-2-oxoethyl]-3-oxopiperazin-1-yl]-2-oxoethyl]piperazine-1-carboxylate
CID 30468443
N'-(2,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)propanediamide
CID 108955778
ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950268
ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809095
methyl 4-[2-(2,5-dimethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 110803371
N,N'-bis(2,5-dimethoxyphenyl)butanediamide
CID 1011774
ethyl 2-(2,5-dimethoxyanilino)-2-oxoacetate
CID 3494164
ethyl 4-[3-(2-ethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate
CID 108950350

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate (CID 108950355) is ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CC(=O)Nc2cc(OC)ccc2OC)CC1.
What is the InChIKey of ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
The InChIKey is KSONHNVRWRFXDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-4-27-18(24)21-9-7-20(8-10-21)17(23)12-16(22)19-14-11-13(25-2)5-6-15(14)26-3/h5-6,11H,4,7-10,12H2,1-3H3,(H,19,22).
What are the key properties of ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate has a molecular weight of 379.41 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,5-dimethoxyanilino)-3-oxopropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108950355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).