methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate

C16H22ClN3O3 — CID 31955891

IUPACmethyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C16H22ClN3O3/c1-23-16(22)6-7-19-8-10-20(11-9-19)12-15(21)18-14-5-3-2-4-13(14)17/h2-5H,6-12H2,1H3,(H,18,21)
InChIKeyICKVFNLPVJLZHM-UHFFFAOYSA-N
MW339.82 g/mol
LogP1.46
Rot. Bonds6

About methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate

methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate (PubChem CID 31955891) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate
PubChem CID31955891
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Namemethyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1
InChIInChI=1S/C16H22ClN3O3/c1-23-16(22)6-7-19-8-10-20(11-9-19)12-15(21)18-14-5-3-2-4-13(14)17/h2-5H,6-12H2,1H3,(H,18,21)
InChIKeyICKVFNLPVJLZHM-UHFFFAOYSA-N
XLogP1.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chlorophenyl)-2-(4-methylpiperazin-1-yl)acetamide
CID 22197633
N-(2-chlorophenyl)-2-[4-(2-methoxyethyl)piperazin-1-yl]acetamide
CID 34708396
2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 29161450
N-(2-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832355
2-(azepan-1-yl)-N-(2-chlorophenyl)acetamide
CID 2070988
N-(2-chlorophenyl)-2-[4-(2-chlorophenyl)piperazin-1-yl]acetamide
CID 2608315
N-(2-chlorophenyl)-2-(4-prop-2-ynylpiperazin-1-yl)acetamide
CID 47109715
2-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 29162746
N-(2-chlorophenyl)-2-[4-(3-methylbut-2-enyl)piperazin-1-yl]acetamide
CID 8800016
3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-(3,4-difluorophenyl)propanamide
CID 30739246
N-(2-chlorophenyl)-2-[4-[2-(2,6-diethylanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 29161563
2-[4-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 9434323

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate (CID 31955891) is methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(CC(=O)Nc2ccccc2Cl)CC1.
What is the InChIKey of methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate?
The InChIKey is ICKVFNLPVJLZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-23-16(22)6-7-19-8-10-20(11-9-19)12-15(21)18-14-5-3-2-4-13(14)17/h2-5H,6-12H2,1H3,(H,18,21).
What are the key properties of methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate?
methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate has a molecular weight of 339.82 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 31955891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).