ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate

C19H27N3O4 — CID 113123786

IUPACethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN(C(C)=O)c2cccc(C)c2)CC1
InChIInChI=1S/C19H27N3O4/c1-4-26-19(25)21-12-10-20(11-13-21)18(24)8-9-22(16(3)23)17-7-5-6-15(2)14-17/h5-7,14H,4,8-13H2,1-3H3
InChIKeyQIQWPXSMEHAUQO-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.04
Rot. Bonds5

About ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate

ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate (PubChem CID 113123786) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate
PubChem CID113123786
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nameethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)CCN(C(C)=O)c2cccc(C)c2)CC1
InChIInChI=1S/C19H27N3O4/c1-4-26-19(25)21-12-10-20(11-13-21)18(24)8-9-22(16(3)23)17-7-5-6-15(2)14-17/h5-7,14H,4,8-13H2,1-3H3
InChIKeyQIQWPXSMEHAUQO-UHFFFAOYSA-N
XLogP2.04
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[3-(N-acetyl-4-ethylanilino)propanoyl]piperazine-1-carboxylate
CID 113125387
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
CID 113123776
N-(3-methoxyphenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113128930
ethyl 4-[2-(N-acetyl-3-methoxyanilino)acetyl]piperazine-1-carboxylate
CID 113173356
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
CID 113123798
ethyl 4-[2-(N-acetyl-3,5-dimethylanilino)acetyl]piperazine-1-carboxylate
CID 113168491
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-phenylacetamide
CID 113123354
ethyl 4-[2-(N-acetyl-3-methoxycarbonylanilino)acetyl]piperazine-1-carboxylate
CID 113176246
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(4-methylphenyl)acetamide
CID 113123942
ethyl 4-[2-(N-acetyl-4-methylanilino)acetyl]piperazine-1-carboxylate
CID 113167712
N-(3-fluorophenyl)-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 113132342
N-[2-(N-acetyl-3-methylanilino)ethyl]butanamide
CID 113057406

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate (CID 113123786) is ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)CCN(C(C)=O)c2cccc(C)c2)CC1.
What is the InChIKey of ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate?
The InChIKey is QIQWPXSMEHAUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-4-26-19(25)21-12-10-20(11-13-21)18(24)8-9-22(16(3)23)17-7-5-6-15(2)14-17/h5-7,14H,4,8-13H2,1-3H3.
What are the key properties of ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 113123786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).