ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate

C21H26N2O2 — CID 3045046

IUPACethyl 2-(4-benzhydrylpiperazin-1-yl)acetate
SMILESCCOC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-2-25-20(24)17-22-13-15-23(16-14-22)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-17H2,1H3
InChIKeyDBIXUWDQGMCMPB-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.96
Rot. Bonds6

About ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate

ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate (PubChem CID 3045046) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-benzhydrylpiperazin-1-yl)acetate
PubChem CID3045046
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Nameethyl 2-(4-benzhydrylpiperazin-1-yl)acetate
SMILESCCOC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C21H26N2O2/c1-2-25-20(24)17-22-13-15-23(16-14-22)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-17H2,1H3
InChIKeyDBIXUWDQGMCMPB-UHFFFAOYSA-N
XLogP2.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate?
The IUPAC name of ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate (CID 3045046) is ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate is CCOC(=O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate?
The InChIKey is DBIXUWDQGMCMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-2-25-20(24)17-22-13-15-23(16-14-22)21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,21H,2,13-17H2,1H3.
What are the key properties of ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate?
ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate has a molecular weight of 338.45 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzhydrylpiperazin-1-yl)acetate is sourced from PubChem (CID 3045046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).