ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate

C22H27N3O3 — CID 2976114

IUPACethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)19-8-10-20(11-9-19)23-21(26)17-25-14-12-24(13-15-25)16-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,23,26)
InChIKeySWSMQKYOSSSMNS-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.62
Rot. Bonds7

About ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate

ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate (PubChem CID 2976114) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate
PubChem CID2976114
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)19-8-10-20(11-9-19)23-21(26)17-25-14-12-24(13-15-25)16-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,23,26)
InChIKeySWSMQKYOSSSMNS-UHFFFAOYSA-N
XLogP2.62
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate (CID 2976114) is ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate?
The InChIKey is SWSMQKYOSSSMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-28-22(27)19-8-10-20(11-9-19)23-21(26)17-25-14-12-24(13-15-25)16-18-6-4-3-5-7-18/h3-11H,2,12-17H2,1H3,(H,23,26).
What are the key properties of ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate?
ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate has a molecular weight of 381.48 g/mol, XLogP of 2.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 2976114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).