diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate

C22H27NO4 — CID 54312647

IUPACdiethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C22H27NO4/c1-4-26-21(24)19(22(25)27-5-2)20(18-14-10-7-11-15-18)23(3)16-17-12-8-6-9-13-17/h6-15,19-20H,4-5,16H2,1-3H3
InChIKeySLZHQPMNCCQDST-UHFFFAOYSA-N
MW369.46 g/mol
LogP3.60
Rot. Bonds9

About diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate

diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate (PubChem CID 54312647) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate
PubChem CID54312647
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Namediethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(c1ccccc1)N(C)Cc1ccccc1
InChIInChI=1S/C22H27NO4/c1-4-26-21(24)19(22(25)27-5-2)20(18-14-10-7-11-15-18)23(3)16-17-12-8-6-9-13-17/h6-15,19-20H,4-5,16H2,1-3H3
InChIKeySLZHQPMNCCQDST-UHFFFAOYSA-N
XLogP3.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate?
The IUPAC name of diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate (CID 54312647) is diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate.
What is the SMILES notation for diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate?
The canonical SMILES for diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(c1ccccc1)N(C)Cc1ccccc1.
What is the InChIKey of diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate?
The InChIKey is SLZHQPMNCCQDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-4-26-21(24)19(22(25)27-5-2)20(18-14-10-7-11-15-18)23(3)16-17-12-8-6-9-13-17/h6-15,19-20H,4-5,16H2,1-3H3.
What are the key properties of diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate?
diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate has a molecular weight of 369.46 g/mol, XLogP of 3.60, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[benzyl(methyl)amino]-phenylmethyl]propanedioate is sourced from PubChem (CID 54312647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).