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

C17H25N3O4 — CID 704276

IUPACethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C17H25N3O4/c1-3-24-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-4-6-15(23-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,18,21)
InChIKeyQOGMSGDSEDXMQN-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.80
Rot. Bonds6

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

ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate (PubChem CID 704276) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate
PubChem CID704276
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Nameethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC)cc2)CC1
InChIInChI=1S/C17H25N3O4/c1-3-24-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-4-6-15(23-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,18,21)
InChIKeyQOGMSGDSEDXMQN-UHFFFAOYSA-N
XLogP1.80
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate (CID 704276) is ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CCC(=O)Nc2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate?
The InChIKey is QOGMSGDSEDXMQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-3-24-17(22)20-12-10-19(11-13-20)9-8-16(21)18-14-4-6-15(23-2)7-5-14/h4-7H,3,8-13H2,1-2H3,(H,18,21).
What are the key properties of ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate?
ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methoxyanilino)-3-oxopropyl]piperazine-1-carboxylate is sourced from PubChem (CID 704276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).