ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate

C17H25N3O3 — CID 719559

IUPACethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C17H25N3O3/c1-3-23-17(22)20-12-10-19(11-13-20)9-8-16(21)18-15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3,(H,18,21)
InChIKeyDGMNVVQFOPCLMK-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.10
Rot. Bonds5

About ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate

ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 719559) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID719559
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nameethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)cc2)CC1
InChIInChI=1S/C17H25N3O3/c1-3-23-17(22)20-12-10-19(11-13-20)9-8-16(21)18-15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3,(H,18,21)
InChIKeyDGMNVVQFOPCLMK-UHFFFAOYSA-N
XLogP2.10
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate (CID 719559) is ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is DGMNVVQFOPCLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-3-23-17(22)20-12-10-19(11-13-20)9-8-16(21)18-15-6-4-14(2)5-7-15/h4-7H,3,8-13H2,1-2H3,(H,18,21).
What are the key properties of ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methylanilino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 719559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).