methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate

C21H24ClN3O4 — CID 6456890

IUPACmethyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccccc2Cl)c1
InChIInChI=1S/C21H24ClN3O4/c1-24-9-11-25(12-10-24)18-8-7-15(21(27)28-2)13-17(18)23-20(26)14-29-19-6-4-3-5-16(19)22/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)
InChIKeyUHQMTRNOHZZUEO-UHFFFAOYSA-N
MW417.89 g/mol
LogP2.90
Rot. Bonds6

About methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate

methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 6456890) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID6456890
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Namemethyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccccc2Cl)c1
InChIInChI=1S/C21H24ClN3O4/c1-24-9-11-25(12-10-24)18-8-7-15(21(27)28-2)13-17(18)23-20(26)14-29-19-6-4-3-5-16(19)22/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)
InChIKeyUHQMTRNOHZZUEO-UHFFFAOYSA-N
XLogP2.90
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 6456890) is methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccccc2Cl)c1.
What is the InChIKey of methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is UHQMTRNOHZZUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-24-9-11-25(12-10-24)18-8-7-15(21(27)28-2)13-17(18)23-20(26)14-29-19-6-4-3-5-16(19)22/h3-8,13H,9-12,14H2,1-2H3,(H,23,26).
What are the key properties of methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 417.89 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2-chlorophenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 6456890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).