ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate

C25H27N3O4 — CID 3237815

IUPACethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1
InChIInChI=1S/C25H27N3O4/c1-3-31-19-11-9-18(10-12-19)23-17-21(20-7-5-6-8-22(20)26-23)24(29)27-13-15-28(16-14-27)25(30)32-4-2/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyKDUNTCRUGVWFII-UHFFFAOYSA-N
MW433.51 g/mol
LogP4.21
Rot. Bonds5

About ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate

ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate (PubChem CID 3237815) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate
PubChem CID3237815
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Nameethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1
InChIInChI=1S/C25H27N3O4/c1-3-31-19-11-9-18(10-12-19)23-17-21(20-7-5-6-8-22(20)26-23)24(29)27-13-15-28(16-14-27)25(30)32-4-2/h5-12,17H,3-4,13-16H2,1-2H3
InChIKeyKDUNTCRUGVWFII-UHFFFAOYSA-N
XLogP4.21
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate (CID 3237815) is ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1.
What is the InChIKey of ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is KDUNTCRUGVWFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-3-31-19-11-9-18(10-12-19)23-17-21(20-7-5-6-8-22(20)26-23)24(29)27-13-15-28(16-14-27)25(30)32-4-2/h5-12,17H,3-4,13-16H2,1-2H3.
What are the key properties of ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-ethoxyphenyl)quinoline-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3237815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).