ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate

C14H19ClN2O2 — CID 782725

IUPACethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C14H19ClN2O2/c1-2-19-14(18)17-9-7-16(8-10-17)11-12-5-3-4-6-13(12)15/h3-6H,2,7-11H2,1H3
InChIKeyYRWXSYWKNOGUFI-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.61
Rot. Bonds3

About ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 782725) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate
PubChem CID782725
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Nameethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C14H19ClN2O2/c1-2-19-14(18)17-9-7-16(8-10-17)11-12-5-3-4-6-13(12)15/h3-6H,2,7-11H2,1H3
InChIKeyYRWXSYWKNOGUFI-UHFFFAOYSA-N
XLogP2.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate (CID 782725) is ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is YRWXSYWKNOGUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-2-19-14(18)17-9-7-16(8-10-17)11-12-5-3-4-6-13(12)15/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 282.77 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chlorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 782725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).