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

C22H27N3O5 — CID 666521

IUPACmethyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(OC)cc2)c1
InChIInChI=1S/C22H27N3O5/c1-24-10-12-25(13-11-24)20-9-4-16(22(27)29-3)14-19(20)23-21(26)15-30-18-7-5-17(28-2)6-8-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26)
InChIKeyVQQGQOFJSQIRDD-UHFFFAOYSA-N
MW413.47 g/mol
LogP2.25
Rot. Bonds7

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

methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 666521) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID666521
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Namemethyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(OC)cc2)c1
InChIInChI=1S/C22H27N3O5/c1-24-10-12-25(13-11-24)20-9-4-16(22(27)29-3)14-19(20)23-21(26)15-30-18-7-5-17(28-2)6-8-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26)
InChIKeyVQQGQOFJSQIRDD-UHFFFAOYSA-N
XLogP2.25
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate (CID 666521) is methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate is COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)COc2ccc(OC)cc2)c1.
What is the InChIKey of methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is VQQGQOFJSQIRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-24-10-12-25(13-11-24)20-9-4-16(22(27)29-3)14-19(20)23-21(26)15-30-18-7-5-17(28-2)6-8-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26).
What are the key properties of methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate?
methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 413.47 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-methoxyphenoxy)acetyl]amino]-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 666521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).