ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate

C20H23ClN2O2 — CID 12799015

IUPACethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN2O2/c1-2-25-20(24)23-14-12-22(13-15-23)19(16-6-4-3-5-7-16)17-8-10-18(21)11-9-17/h3-11,19H,2,12-15H2,1H3
InChIKeyZHKKYMWDXPWHHP-UHFFFAOYSA-N
MW358.87 g/mol
LogP4.20
Rot. Bonds4

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

ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate (PubChem CID 12799015) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
PubChem CID12799015
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Nameethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H23ClN2O2/c1-2-25-20(24)23-14-12-22(13-15-23)19(16-6-4-3-5-7-16)17-8-10-18(21)11-9-17/h3-11,19H,2,12-15H2,1H3
InChIKeyZHKKYMWDXPWHHP-UHFFFAOYSA-N
XLogP4.20
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate (CID 12799015) is ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
The InChIKey is ZHKKYMWDXPWHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-2-25-20(24)23-14-12-22(13-15-23)19(16-6-4-3-5-7-16)17-8-10-18(21)11-9-17/h3-11,19H,2,12-15H2,1H3.
What are the key properties of ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate?
ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate has a molecular weight of 358.87 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 12799015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).