methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate

C20H22ClN3O3 — CID 2362845

IUPACmethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-27-20(26)15-5-7-17(8-6-15)22-19(25)14-23-9-11-24(12-10-23)18-4-2-3-16(21)13-18/h2-8,13H,9-12,14H2,1H3,(H,22,25)
InChIKeyQOHIWZSWCGVOQM-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.89
Rot. Bonds5

About methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate

methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate (PubChem CID 2362845) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
PubChem CID2362845
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Namemethyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1
InChIInChI=1S/C20H22ClN3O3/c1-27-20(26)15-5-7-17(8-6-15)22-19(25)14-23-9-11-24(12-10-23)18-4-2-3-16(21)13-18/h2-8,13H,9-12,14H2,1H3,(H,22,25)
InChIKeyQOHIWZSWCGVOQM-UHFFFAOYSA-N
XLogP2.89
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate (CID 2362845) is methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN2CCN(c3cccc(Cl)c3)CC2)cc1.
What is the InChIKey of methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
The InChIKey is QOHIWZSWCGVOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-27-20(26)15-5-7-17(8-6-15)22-19(25)14-23-9-11-24(12-10-23)18-4-2-3-16(21)13-18/h2-8,13H,9-12,14H2,1H3,(H,22,25).
What are the key properties of methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate?
methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate has a molecular weight of 387.87 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2362845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).