ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate

C16H22ClN3O3 — CID 46631043

IUPACethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)C(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C16H22ClN3O3/c1-3-23-16(22)20-10-8-19(9-11-20)12(2)15(21)18-14-7-5-4-6-13(14)17/h4-7,12H,3,8-11H2,1-2H3,(H,18,21)
InChIKeySMWUPARXTJKIBJ-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.44
Rot. Bonds4

About ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate

ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate (PubChem CID 46631043) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
PubChem CID46631043
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Nameethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)C(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C16H22ClN3O3/c1-3-23-16(22)20-10-8-19(9-11-20)12(2)15(21)18-14-7-5-4-6-13(14)17/h4-7,12H,3,8-11H2,1-2H3,(H,18,21)
InChIKeySMWUPARXTJKIBJ-UHFFFAOYSA-N
XLogP2.44
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl]piperazine-1-carboxylate
CID 9431131
N-(2-chlorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]propanamide
CID 18094405
2-(4-benzoylpiperazin-1-yl)-N-(2-chlorophenyl)propanamide
CID 18094231
ethyl 4-[2-(2-chloroanilino)-2-oxoacetyl]piperazine-1-carboxylate
CID 108500387
2-(4-butanoyl-1,4-diazepan-1-yl)-N-(2-chlorophenyl)propanamide
CID 47068779
ethyl 4-[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431101
N-(2-chlorophenyl)-2-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]propanamide
CID 55470341
2-(4-benzoylpiperazin-1-yl)-N-(3-chloro-2-methylphenyl)propanamide
CID 18094234
4-[(2S)-1-amino-1-oxopropan-2-yl]-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 96536494
4-[(2R)-1-amino-1-oxopropan-2-yl]-N-(2-chlorophenyl)piperazine-1-carboxamide
CID 96536495
ethyl 4-[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 9431235
ethyl 4-[1-(4-tert-butylanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 55351259

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate (CID 46631043) is ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(C)C(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The InChIKey is SMWUPARXTJKIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-3-23-16(22)20-10-8-19(9-11-20)12(2)15(21)18-14-7-5-4-6-13(14)17/h4-7,12H,3,8-11H2,1-2H3,(H,18,21).
What are the key properties of ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate?
ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate has a molecular weight of 339.82 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(2-chloroanilino)-1-oxopropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 46631043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).