ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate

C19H27N3O4 — CID 113168491

IUPACethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C19H27N3O4/c1-5-26-19(25)21-8-6-20(7-9-21)18(24)13-22(16(4)23)17-11-14(2)10-15(3)12-17/h10-12H,5-9,13H2,1-4H3
InChIKeyPSDSGFHYGGMHSY-UHFFFAOYSA-N
MW361.44 g/mol
LogP1.96
Rot. Bonds4

About ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate (PubChem CID 113168491) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate
PubChem CID113168491
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nameethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2cc(C)cc(C)c2)CC1
InChIInChI=1S/C19H27N3O4/c1-5-26-19(25)21-8-6-20(7-9-21)18(24)13-22(16(4)23)17-11-14(2)10-15(3)12-17/h10-12H,5-9,13H2,1-4H3
InChIKeyPSDSGFHYGGMHSY-UHFFFAOYSA-N
XLogP1.96
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate
CID 113167712
N-(3,5-dimethylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 113168438
ethyl 4-[2-(N-acetyl-3-chloro-4-methylanilino)acetyl]piperazine-1-carboxylate
CID 113172220
ethyl 4-[2-(N-acetyl-2-methoxy-5-methylanilino)acetyl]piperazine-1-carboxylate
CID 113174079
ethyl 4-[2-(N-acetyl-3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 113173356
ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate
CID 113176246
ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate
CID 113123786
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)acetamide
CID 113168503
ethyl 4-[2-(3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 3334137
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 113169937
ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoyl]piperazine-1-carboxylate
CID 113125387
N-(3,5-dimethylphenyl)-N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 113168511

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate (CID 113168491) is ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CN(C(C)=O)c2cc(C)cc(C)c2)CC1.
What is the InChIKey of ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate?
The InChIKey is PSDSGFHYGGMHSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-5-26-19(25)21-8-6-20(7-9-21)18(24)13-22(16(4)23)17-11-14(2)10-15(3)12-17/h10-12H,5-9,13H2,1-4H3.
What are the key properties of ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 1.96, 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-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 113168491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).