ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate

C22H27N3O3 — CID 109003906

IUPACethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)24-15-13-23(14-16-24)21(26)18-25(20-11-7-4-8-12-20)17-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3
InChIKeyRQVHLUCMJBUGHG-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.99
Rot. Bonds6

About ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 109003906) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate
PubChem CID109003906
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Nameethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C22H27N3O3/c1-2-28-22(27)24-15-13-23(14-16-24)21(26)18-25(20-11-7-4-8-12-20)17-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3
InChIKeyRQVHLUCMJBUGHG-UHFFFAOYSA-N
XLogP2.99
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(N-benzyl-4-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 46508849
1-(4-acetylpiperazin-1-yl)-2-(N-benzylanilino)ethanone
CID 108996199
ethyl 4-[2-[(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-benzylamino]acetyl]piperazine-1-carboxylate
CID 34651964
1-(azepan-1-yl)-2-(N-ethylanilino)ethanone
CID 54808944
ethyl 4-[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]acetyl]piperazine-1-carboxylate
CID 16597038
ethyl 4-[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]piperazine-1-carboxylate
CID 3488017
2-(N-benzylanilino)-N,N-diethylacetamide
CID 109005016
ethyl 4-[3-[benzyl(ethyl)amino]-3-oxopropyl]piperazine-1-carboxylate
CID 109022893
ethyl 4-(2-phenoxyacetyl)piperazine-1-carboxylate
CID 807888
ethyl 4-[4-[benzyl(ethyl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112892902
ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate
CID 99788120
2-(N-benzylanilino)-N-(4-methylphenyl)acetamide
CID 109007221

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate (CID 109003906) is ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(Cc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is RQVHLUCMJBUGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-28-22(27)24-15-13-23(14-16-24)21(26)18-25(20-11-7-4-8-12-20)17-19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3.
What are the key properties of ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 381.48 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-benzylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 109003906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).