ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate

C18H22N2O2 — CID 782428

IUPACethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)20-11-9-19(10-12-20)14-15-7-8-16-5-3-4-6-17(16)13-15/h3-8,13H,2,9-12,14H2,1H3
InChIKeyXFPKYFMNRUXDOP-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.11
Rot. Bonds3

About ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate

ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate (PubChem CID 782428) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate
PubChem CID782428
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Nameethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H22N2O2/c1-2-22-18(21)20-11-9-19(10-12-20)14-15-7-8-16-5-3-4-6-17(16)13-15/h3-8,13H,2,9-12,14H2,1H3
InChIKeyXFPKYFMNRUXDOP-UHFFFAOYSA-N
XLogP3.11
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate (CID 782428) is ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate?
The InChIKey is XFPKYFMNRUXDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-2-22-18(21)20-11-9-19(10-12-20)14-15-7-8-16-5-3-4-6-17(16)13-15/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate?
ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate has a molecular weight of 298.39 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(naphthalen-2-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 782428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).