ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate

C19H25N3O6 — CID 113176246

IUPACethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C19H25N3O6/c1-4-28-19(26)21-10-8-20(9-11-21)17(24)13-22(14(2)23)16-7-5-6-15(12-16)18(25)27-3/h5-7,12H,4,8-11,13H2,1-3H3
InChIKeyQLIZTHBHSKMKLE-UHFFFAOYSA-N
MW391.42 g/mol
LogP1.13
Rot. Bonds5

About ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 113176246) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate
PubChem CID113176246
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Nameethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2cccc(C(=O)OC)c2)CC1
InChIInChI=1S/C19H25N3O6/c1-4-28-19(26)21-10-8-20(9-11-21)17(24)13-22(14(2)23)16-7-5-6-15(12-16)18(25)27-3/h5-7,12H,4,8-11,13H2,1-3H3
InChIKeyQLIZTHBHSKMKLE-UHFFFAOYSA-N
XLogP1.13
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[2-(N-acetyl-3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 113173356
ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate
CID 113167712
ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate
CID 113168491
ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate
CID 113172220
ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate
CID 113123786
N-(3-acetylphenyl)-N-[2-(azepan-1-yl)-2-oxoethyl]acetamide
CID 113175452
methyl 4-[acetyl-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzoate
CID 113176365
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
ethyl 4-[2-(N-acetyl-2-methoxy-5-methylanilino)acetyl]piperazine-1-carboxylate
CID 113174079
methyl 3-[acetyl-[2-(cycloheptylamino)-2-oxoethyl]amino]benzoate
CID 113176252
methyl 3-[methylsulfonyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]benzoate
CID 113155932
methyl 3-[acetyl-[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 113176290

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate (CID 113176246) is ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2cccc(C(=O)OC)c2)CC1.
What is the InChIKey of ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is QLIZTHBHSKMKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-4-28-19(26)21-10-8-20(9-11-21)17(24)13-22(14(2)23)16-7-5-6-15(12-16)18(25)27-3/h5-7,12H,4,8-11,13H2,1-3H3.
What are the key properties of ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 113176246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).