ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate

C19H21BrN2O4 — CID 2959558

IUPACethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1
InChIInChI=1S/C19H21BrN2O4/c1-2-25-19(24)22-11-9-21(10-12-22)17(23)13-26-16-8-7-14-5-3-4-6-15(14)18(16)20/h3-8H,2,9-13H2,1H3
InChIKeyFDWRHXOLHGWWBR-UHFFFAOYSA-N
MW421.29 g/mol
LogP3.28
Rot. Bonds4

About ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate

ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate (PubChem CID 2959558) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate
PubChem CID2959558
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Nameethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1
InChIInChI=1S/C19H21BrN2O4/c1-2-25-19(24)22-11-9-21(10-12-22)17(23)13-26-16-8-7-14-5-3-4-6-15(14)18(16)20/h3-8H,2,9-13H2,1H3
InChIKeyFDWRHXOLHGWWBR-UHFFFAOYSA-N
XLogP3.28
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate (CID 2959558) is ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)COc2ccc3ccccc3c2Br)CC1.
What is the InChIKey of ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate?
The InChIKey is FDWRHXOLHGWWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-2-25-19(24)22-11-9-21(10-12-22)17(23)13-26-16-8-7-14-5-3-4-6-15(14)18(16)20/h3-8H,2,9-13H2,1H3.
What are the key properties of ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate?
ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate has a molecular weight of 421.29 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]piperazine-1-carboxylate is sourced from PubChem (CID 2959558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).