[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate

C31H25NO5 — CID 2531997

IUPAC[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H25NO5/c33-28(32(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24)22-37-31(36)27-18-16-26(17-19-27)30(35)29(34)25-14-8-3-9-15-25/h1-19H,20-22H2
InChIKeyNETSYVKSQYQWGA-UHFFFAOYSA-N
MW491.54 g/mol
LogP5.14
Rot. Bonds10

About [2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate

[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate (PubChem CID 2531997) has the molecular formula C31H25NO5 and a molecular weight of 491.54 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
PubChem CID2531997
Molecular FormulaC31H25NO5
Molecular Weight491.54 g/mol
Exact Mass491.17
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
SMILESO=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C31H25NO5/c33-28(32(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24)22-37-31(36)27-18-16-26(17-19-27)30(35)29(34)25-14-8-3-9-15-25/h1-19H,20-22H2
InChIKeyNETSYVKSQYQWGA-UHFFFAOYSA-N
XLogP5.14
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.54
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7891947
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 7477900
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7872740
[2-(dibenzylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 7842609
[2-(dibenzylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23880152
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-cyanobenzoate
CID 2371757
[2-[benzyl(ethyl)amino]-2-oxoethyl] 4-pyrrol-1-ylbenzoate
CID 18197217
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9015831
N,N-dibenzyl-2-oxo-2-phenylethaneselenoamide
CID 122364296
[2-(dibenzylamino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 4845023
[2-(dibenzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7504988
[2-[benzyl(ethyl)amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 18073894

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate (CID 2531997) is [2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate is O=C(OCC(=O)N(Cc1ccccc1)Cc1ccccc1)c1ccc(C(=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate?
The InChIKey is NETSYVKSQYQWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25NO5/c33-28(32(20-23-10-4-1-5-11-23)21-24-12-6-2-7-13-24)22-37-31(36)27-18-16-26(17-19-27)30(35)29(34)25-14-8-3-9-15-25/h1-19H,20-22H2.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate?
[2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate has a molecular weight of 491.54 g/mol, XLogP of 5.14, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate is sourced from PubChem (CID 2531997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).