ethyl 4-[(4-phenylphenyl)methylamino]benzoate

C22H21NO2 — CID 13079671

IUPACethyl 4-[(4-phenylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H21NO2/c1-2-25-22(24)20-12-14-21(15-13-20)23-16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-15,23H,2,16H2,1H3
InChIKeyACIRYVXBTYLTSG-UHFFFAOYSA-N
MW331.42 g/mol
LogP5.14
Rot. Bonds6

About ethyl 4-[(4-phenylphenyl)methylamino]benzoate

ethyl 4-[(4-phenylphenyl)methylamino]benzoate (PubChem CID 13079671) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is ethyl 4-[(4-phenylphenyl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-phenylphenyl)methylamino]benzoate
PubChem CID13079671
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Nameethyl 4-[(4-phenylphenyl)methylamino]benzoate
SMILESCCOC(=O)c1ccc(NCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C22H21NO2/c1-2-25-22(24)20-12-14-21(15-13-20)23-16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-15,23H,2,16H2,1H3
InChIKeyACIRYVXBTYLTSG-UHFFFAOYSA-N
XLogP5.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-phenylphenyl)methylamino]benzoate?
The IUPAC name of ethyl 4-[(4-phenylphenyl)methylamino]benzoate (CID 13079671) is ethyl 4-[(4-phenylphenyl)methylamino]benzoate.
What is the SMILES notation for ethyl 4-[(4-phenylphenyl)methylamino]benzoate?
The canonical SMILES for ethyl 4-[(4-phenylphenyl)methylamino]benzoate is CCOC(=O)c1ccc(NCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of ethyl 4-[(4-phenylphenyl)methylamino]benzoate?
The InChIKey is ACIRYVXBTYLTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-2-25-22(24)20-12-14-21(15-13-20)23-16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-15,23H,2,16H2,1H3.
What are the key properties of ethyl 4-[(4-phenylphenyl)methylamino]benzoate?
ethyl 4-[(4-phenylphenyl)methylamino]benzoate has a molecular weight of 331.42 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-phenylphenyl)methylamino]benzoate is sourced from PubChem (CID 13079671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).