0BW

methyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate

Created:2011-11-28
Last modified:  2011-11-28

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Chemical Details

Formal Charge0
Atom Count53
Chiral Atom Count0
Bond Count55
Aromatic Bond Count12
2D diagram of 0BW

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Chemical Component Summary

Namemethyl 3-[(3-methoxybenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoate
Systematic Name (OpenEye OEToolkits)methyl 3-[(3-methoxyphenyl)carbonylamino]-4-(4-methylpiperazin-1-yl)benzoate
FormulaC21 H25 N3 O4
Molecular Weight383.441
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(OC)c2ccc(c(NC(=O)c1cccc(OC)c1)c2)N3CCN(C)CC3
SMILESCACTVS3.370COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)c1
SMILESOpenEye OEToolkits1.7.6CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C(=O)OC
Canonical SMILESCACTVS3.370 COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c3cccc(OC)c3)c1
Canonical SMILESOpenEye OEToolkits1.7.6 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(c3)OC)C(=O)OC
InChIInChI1.03 InChI=1S/C21H25N3O4/c1-23-9-11-24(12-10-23)19-8-7-16(21(26)28-3)14-18(19)22-20(25)15-5-4-6-17(13-15)27-2/h4-8,13-14H,9-12H2,1-3H3,(H,22,25)
InChIKeyInChI1.03 ZPLBXOVTSNRBFB-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 6457069
ChEMBL CHEMBL3906778