methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate

C19H28ClN3O3 — CID 46444182

IUPACmethyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(=O)NCC(C)C)CC1
InChIInChI=1S/C19H28ClN3O3/c1-14(2)12-21-17(24)13-22-8-10-23(11-9-22)18(19(25)26-3)15-4-6-16(20)7-5-15/h4-7,14,18H,8-13H2,1-3H3,(H,21,24)
InChIKeyJQHBGZWZMIJKIS-UHFFFAOYSA-N
MW381.90 g/mol
LogP1.94
Rot. Bonds7

About methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate

methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate (PubChem CID 46444182) has the molecular formula C19H28ClN3O3 and a molecular weight of 381.90 g/mol. Its IUPAC name is methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate
PubChem CID46444182
Molecular FormulaC19H28ClN3O3
Molecular Weight381.90 g/mol
Exact Mass381.18
IUPAC Namemethyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate
SMILESCOC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(=O)NCC(C)C)CC1
InChIInChI=1S/C19H28ClN3O3/c1-14(2)12-21-17(24)13-22-8-10-23(11-9-22)18(19(25)26-3)15-4-6-16(20)7-5-15/h4-7,14,18H,8-13H2,1-3H3,(H,21,24)
InChIKeyJQHBGZWZMIJKIS-UHFFFAOYSA-N
XLogP1.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(4-chlorophenyl)-2-[4-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperazin-1-yl]acetate
CID 60509558
methyl (2R)-2-(4-chlorophenyl)-2-piperazin-1-ylacetate
CID 28819369
methyl 2-[4-[2-(2,1,3-benzothiadiazol-4-ylamino)-2-oxoethyl]piperazin-1-yl]-2-(4-chlorophenyl)acetate
CID 46604969
methyl 2-(4-chlorophenyl)-2-[4-[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl]piperazin-1-yl]acetate
CID 46444215
2-[4-[2-(2,2-diphenylethylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 30737553
2-[4-[(E)-2-(4-chlorophenyl)ethenyl]sulfonylpiperazin-1-yl]-N-(2-methylpropyl)acetamide
CID 24556061
N-[1-(4-chlorophenyl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 42914266
2-(4-acetylpiperazin-1-yl)-N-[(1S)-1-(4-chlorophenyl)ethyl]acetamide
CID 8904136
N-[1-(4-chlorophenyl)ethyl]-2-(4-sulfamoylpiperazin-1-yl)acetamide
CID 86919652
N-[1-(4-chlorophenyl)ethyl]-2-[4-(2-methoxyacetyl)piperazin-1-yl]acetamide
CID 86993679
2-(4-chlorophenyl)-2-[4-[2-(2,5-dimethoxyanilino)-2-oxoethyl]piperazin-1-yl]acetamide
CID 75449368
methyl 2-(4-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 54890533

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate (CID 46444182) is methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate is COC(=O)C(c1ccc(Cl)cc1)N1CCN(CC(=O)NCC(C)C)CC1.
What is the InChIKey of methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate?
The InChIKey is JQHBGZWZMIJKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3/c1-14(2)12-21-17(24)13-22-8-10-23(11-9-22)18(19(25)26-3)15-4-6-16(20)7-5-15/h4-7,14,18H,8-13H2,1-3H3,(H,21,24).
What are the key properties of methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate?
methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate has a molecular weight of 381.90 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorophenyl)-2-[4-[2-(2-methylpropylamino)-2-oxoethyl]piperazin-1-yl]acetate is sourced from PubChem (CID 46444182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).