5MO

N-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide

Created:2015-10-22
Last modified:  2016-02-12

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Chemical Details

Formal Charge0
Atom Count61
Chiral Atom Count0
Bond Count65
Aromatic Bond Count18
2D diagram of 5MO

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Chemical Component Summary

NameN-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methylbenzamide
Systematic Name (OpenEye OEToolkits)~{N}-[5-(2,3-dihydro-1-benzofuran-5-yl)-2-(4-methylpiperazin-1-yl)phenyl]-3-methyl-benzamide
FormulaC27 H29 N3 O2
Molecular Weight427.538
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01C5CN(c1ccc(cc1NC(=O)c2cccc(c2)C)c3cc4c(cc3)OCC4)CCN5C
SMILESCACTVS3.385CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5OCCc5c4
SMILESOpenEye OEToolkits2.0.4Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)CCO5
Canonical SMILESCACTVS3.385 CN1CCN(CC1)c2ccc(cc2NC(=O)c3cccc(C)c3)c4ccc5OCCc5c4
Canonical SMILESOpenEye OEToolkits2.0.4 Cc1cccc(c1)C(=O)Nc2cc(ccc2N3CCN(CC3)C)c4ccc5c(c4)CCO5
InChIInChI1.03 InChI=1S/C27H29N3O2/c1-19-4-3-5-23(16-19)27(31)28-24-18-21(20-7-9-26-22(17-20)10-15-32-26)6-8-25(24)30-13-11-29(2)12-14-30/h3-9,16-18H,10-15H2,1-2H3,(H,28,31)
InChIKeyInChI1.03 WRSHTQDXMYHGIL-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 127046526
ChEMBL CHEMBL3800374