methyl 5-(2-benzylanilino)-5-oxopentanoate

C19H21NO3 — CID 602805

IUPACmethyl 5-(2-benzylanilino)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C19H21NO3/c1-23-19(22)13-7-12-18(21)20-17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,20,21)
InChIKeyAYIKRBNBCDCJCU-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.56
Rot. Bonds7

About methyl 5-(2-benzylanilino)-5-oxopentanoate

methyl 5-(2-benzylanilino)-5-oxopentanoate (PubChem CID 602805) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 5-(2-benzylanilino)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(2-benzylanilino)-5-oxopentanoate
PubChem CID602805
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namemethyl 5-(2-benzylanilino)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)Nc1ccccc1Cc1ccccc1
InChIInChI=1S/C19H21NO3/c1-23-19(22)13-7-12-18(21)20-17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,20,21)
InChIKeyAYIKRBNBCDCJCU-UHFFFAOYSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(2-benzylanilino)-5-oxopentanoate?
The IUPAC name of methyl 5-(2-benzylanilino)-5-oxopentanoate (CID 602805) is methyl 5-(2-benzylanilino)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(2-benzylanilino)-5-oxopentanoate?
The canonical SMILES for methyl 5-(2-benzylanilino)-5-oxopentanoate is COC(=O)CCCC(=O)Nc1ccccc1Cc1ccccc1.
What is the InChIKey of methyl 5-(2-benzylanilino)-5-oxopentanoate?
The InChIKey is AYIKRBNBCDCJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-23-19(22)13-7-12-18(21)20-17-11-6-5-10-16(17)14-15-8-3-2-4-9-15/h2-6,8-11H,7,12-14H2,1H3,(H,20,21).
What are the key properties of methyl 5-(2-benzylanilino)-5-oxopentanoate?
methyl 5-(2-benzylanilino)-5-oxopentanoate has a molecular weight of 311.38 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2-benzylanilino)-5-oxopentanoate is sourced from PubChem (CID 602805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).