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

C18H27N3O5 — CID 2902976

IUPACethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C18H27N3O5/c1-4-26-18(23)21-11-9-20(10-12-21)8-7-17(22)19-15-6-5-14(24-2)13-16(15)25-3/h5-6,13H,4,7-12H2,1-3H3,(H,19,22)
InChIKeyITDMCJHTXOKTTP-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.81
Rot. Bonds7

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

ethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 2902976) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is ethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID2902976
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Nameethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC)cc2OC)CC1
InChIInChI=1S/C18H27N3O5/c1-4-26-18(23)21-11-9-20(10-12-21)8-7-17(22)19-15-6-5-14(24-2)13-16(15)25-3/h5-6,13H,4,7-12H2,1-3H3,(H,19,22)
InChIKeyITDMCJHTXOKTTP-UHFFFAOYSA-N
XLogP1.81
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate (CID 2902976) is ethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC)cc2OC)CC1.
What is the InChIKey of ethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is ITDMCJHTXOKTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-4-26-18(23)21-11-9-20(10-12-21)8-7-17(22)19-15-6-5-14(24-2)13-16(15)25-3/h5-6,13H,4,7-12H2,1-3H3,(H,19,22).
What are the key properties of ethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,4-dimethoxyanilino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 2902976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).