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

C21H24Cl2N2O2 — CID 67733334

IUPACethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(Cc2ccccc2Cl)c2ccccc2Cl)CCN1
InChIInChI=1S/C21H24Cl2N2O2/c1-2-27-21(26)19-14-25(12-11-24-19)20(16-8-4-6-10-18(16)23)13-15-7-3-5-9-17(15)22/h3-10,19-20,24H,2,11-14H2,1H3
InChIKeyVXMAXXJFUWSADU-UHFFFAOYSA-N
MW407.34 g/mol
LogP4.11
Rot. Bonds6

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

ethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate (PubChem CID 67733334) has the molecular formula C21H24Cl2N2O2 and a molecular weight of 407.34 g/mol. Its IUPAC name is ethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate
PubChem CID67733334
Molecular FormulaC21H24Cl2N2O2
Molecular Weight407.34 g/mol
Exact Mass406.12
IUPAC Nameethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C(Cc2ccccc2Cl)c2ccccc2Cl)CCN1
InChIInChI=1S/C21H24Cl2N2O2/c1-2-27-21(26)19-14-25(12-11-24-19)20(16-8-4-6-10-18(16)23)13-15-7-3-5-9-17(15)22/h3-10,19-20,24H,2,11-14H2,1H3
InChIKeyVXMAXXJFUWSADU-UHFFFAOYSA-N
XLogP4.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 2-[[2-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetate
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CID 24638597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate?
The IUPAC name of ethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate (CID 67733334) is ethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate.
What is the SMILES notation for ethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate?
The canonical SMILES for ethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate is CCOC(=O)C1CN(C(Cc2ccccc2Cl)c2ccccc2Cl)CCN1.
What is the InChIKey of ethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate?
The InChIKey is VXMAXXJFUWSADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2/c1-2-27-21(26)19-14-25(12-11-24-19)20(16-8-4-6-10-18(16)23)13-15-7-3-5-9-17(15)22/h3-10,19-20,24H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate?
ethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate has a molecular weight of 407.34 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1,2-bis(2-chlorophenyl)ethyl]piperazine-2-carboxylate is sourced from PubChem (CID 67733334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).