diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate

C17H24N2O5 — CID 10735592

IUPACdiethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(CN(C)Cc1ccccc1)(NC=O)C(=O)OCC
InChIInChI=1S/C17H24N2O5/c1-4-23-15(21)17(18-13-20,16(22)24-5-2)12-19(3)11-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,18,20)
InChIKeyKTZVKXWUIUYHGA-UHFFFAOYSA-N
MW336.39 g/mol
LogP0.73
Rot. Bonds10

About diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate

diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate (PubChem CID 10735592) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate.

Molecular Properties

Compound Namediethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate
PubChem CID10735592
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Namediethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate
SMILESCCOC(=O)C(CN(C)Cc1ccccc1)(NC=O)C(=O)OCC
InChIInChI=1S/C17H24N2O5/c1-4-23-15(21)17(18-13-20,16(22)24-5-2)12-19(3)11-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,18,20)
InChIKeyKTZVKXWUIUYHGA-UHFFFAOYSA-N
XLogP0.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[(2-benzylphenyl)methyl]-2-formamidopropanedioate
CID 10430042
diethyl 2-formamido-2-phenacylpropanedioate
CID 23201600
diethyl 2-(diethylaminomethyl)-2-formamidopropanedioate
CID 10637088
diethyl 2-formamido-2-(3-phenylprop-2-ynyl)propanedioate
CID 131843012
ethyl 5-[benzyl-(5-ethoxy-2,2,4,4-tetramethyl-5-oxopentyl)amino]-2,2,4,4-tetramethylpentanoate
CID 91458273
N-[1-[benzyl(methyl)amino]-2-methylpropan-2-yl]propanamide
CID 75388511
diethyl 3-(dibenzylamino)-2,2-dimethylbutanedioate
CID 102464629
diethyl 2-formamido-2-(quinolin-8-ylmethyl)propanedioate
CID 54322974
ethyl 2-(ethylamino)-2-methyl-3-[methyl(2-phenylethyl)amino]propanoate
CID 65487856
ethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-phenylprop-2-enoate
CID 23652081
N-benzyl-N-methyl-1-phenylmethanamine;oxalic acid
CID 163328136
ethyl (2E)-2-(dibenzylamino)-2-(methylhydrazinylidene)acetate
CID 164518528

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate?
The IUPAC name of diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate (CID 10735592) is diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate.
What is the SMILES notation for diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate?
The canonical SMILES for diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate is CCOC(=O)C(CN(C)Cc1ccccc1)(NC=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate?
The InChIKey is KTZVKXWUIUYHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-4-23-15(21)17(18-13-20,16(22)24-5-2)12-19(3)11-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H,18,20).
What are the key properties of diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate?
diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate has a molecular weight of 336.39 g/mol, XLogP of 0.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[benzyl(methyl)amino]methyl]-2-formamidopropanedioate is sourced from PubChem (CID 10735592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).