methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate

C23H21NO3 — CID 90681443

IUPACmethyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H21NO3/c1-27-23(26)21-13-11-20(12-14-21)19-9-7-17(8-10-19)15-22(25)24-16-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyAANAXRXWCYJINM-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.00
Rot. Bonds6

About methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate

methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate (PubChem CID 90681443) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate
PubChem CID90681443
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Namemethyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(CC(=O)NCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H21NO3/c1-27-23(26)21-13-11-20(12-14-21)19-9-7-17(8-10-19)15-22(25)24-16-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyAANAXRXWCYJINM-UHFFFAOYSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate (CID 90681443) is methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(CC(=O)NCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate?
The InChIKey is AANAXRXWCYJINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-27-23(26)21-13-11-20(12-14-21)19-9-7-17(8-10-19)15-22(25)24-16-18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,24,25).
What are the key properties of methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate?
methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate has a molecular weight of 359.43 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[2-(benzylamino)-2-oxoethyl]phenyl]benzoate is sourced from PubChem (CID 90681443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).