ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate

C22H28N2O2 — CID 162668741

IUPACethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(C)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H28N2O2/c1-4-26-22(25)21-7-5-6-20(16-21)19-10-8-18(9-11-19)17(2)24-14-12-23(3)13-15-24/h5-11,16-17H,4,12-15H2,1-3H3
InChIKeyHSNFCEGJSTTYOA-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.84
Rot. Bonds5

About ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate

ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate (PubChem CID 162668741) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate
PubChem CID162668741
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Nameethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C(C)N3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H28N2O2/c1-4-26-22(25)21-7-5-6-20(16-21)19-10-8-18(9-11-19)17(2)24-14-12-23(3)13-15-24/h5-11,16-17H,4,12-15H2,1-3H3
InChIKeyHSNFCEGJSTTYOA-UHFFFAOYSA-N
XLogP3.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate?
The IUPAC name of ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate (CID 162668741) is ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate.
What is the SMILES notation for ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate?
The canonical SMILES for ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate is CCOC(=O)c1cccc(-c2ccc(C(C)N3CCN(C)CC3)cc2)c1.
What is the InChIKey of ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate?
The InChIKey is HSNFCEGJSTTYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-4-26-22(25)21-7-5-6-20(16-21)19-10-8-18(9-11-19)17(2)24-14-12-23(3)13-15-24/h5-11,16-17H,4,12-15H2,1-3H3.
What are the key properties of ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate?
ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate has a molecular weight of 352.48 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1-(4-methylpiperazin-1-yl)ethyl]phenyl]benzoate is sourced from PubChem (CID 162668741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).