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

C18H25N3O4 — CID 113167712

IUPACethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-4-25-18(24)20-11-9-19(10-12-20)17(23)13-21(15(3)22)16-7-5-14(2)6-8-16/h5-8H,4,9-13H2,1-3H3
InChIKeyCKFHVROOEHEQJZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.65
Rot. Bonds4

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

ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 113167712) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate
PubChem CID113167712
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Nameethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H25N3O4/c1-4-25-18(24)20-11-9-19(10-12-20)17(23)13-21(15(3)22)16-7-5-14(2)6-8-16/h5-8H,4,9-13H2,1-3H3
InChIKeyCKFHVROOEHEQJZ-UHFFFAOYSA-N
XLogP1.65
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[2-(N-acetyl-3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 113173356
ethyl 4-[2-(N-acetyl-2-methoxy-5-methylanilino)acetyl]piperazine-1-carboxylate
CID 113174079
ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate
CID 113176246
ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoyl]piperazine-1-carboxylate
CID 113125387
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-N-(4-methylphenyl)acetamide
CID 113167717
N-(4-acetylphenyl)-N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113175567
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(4-methylphenyl)acetamide
CID 113123942
N-(4-ethoxyphenyl)-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113173909
ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate
CID 113123786
N-(4-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113171492

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate (CID 113167712) is ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2ccc(C)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is CKFHVROOEHEQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-4-25-18(24)20-11-9-19(10-12-20)17(23)13-21(15(3)22)16-7-5-14(2)6-8-16/h5-8H,4,9-13H2,1-3H3.
What are the key properties of ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 347.42 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 113167712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).