diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate

C19H29NO4 — CID 10947657

IUPACdiethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
SMILESCCOC(=O)C(CCCN(C)C)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H29NO4/c1-5-23-17(21)19(18(22)24-6-2,13-10-14-20(3)4)15-16-11-8-7-9-12-16/h7-9,11-12H,5-6,10,13-15H2,1-4H3
InChIKeyQTLQMIILOLYYGA-UHFFFAOYSA-N
MW335.44 g/mol
LogP2.68
Rot. Bonds10

About diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate

diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate (PubChem CID 10947657) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
PubChem CID10947657
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Namediethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate
SMILESCCOC(=O)C(CCCN(C)C)(Cc1ccccc1)C(=O)OCC
InChIInChI=1S/C19H29NO4/c1-5-23-17(21)19(18(22)24-6-2,13-10-14-20(3)4)15-16-11-8-7-9-12-16/h7-9,11-12H,5-6,10,13-15H2,1-4H3
InChIKeyQTLQMIILOLYYGA-UHFFFAOYSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.68
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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Related Compounds

4-benzyl-5-ethoxy-4-ethoxycarbonyl-5-oxopentanoic acid
CID 5098783
2,2-dibenzyl-3-ethoxy-3-oxopropanoic acid
CID 14551025
diethyl 2-[2-(dimethylamino)ethyl]-2-[(4-methoxyphenyl)methyl]propanedioate
CID 11759916
2-benzyl-2-ethoxycarbonylpentanoic acid
CID 103973697
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
triethyl 1-benzyl-3-oxobutane-1,1,4-tricarboxylate
CID 50916041
1-O-ethyl 5-O-methyl 2-acetyl-2-benzylpentanedioate
CID 12593984
azane;ethyl 2-(dimethylamino)-2-methyl-3-phenylpropanoate;hydroiodide
CID 174880541
diethyl 2-[[2-[2,2-bis(ethoxycarbonyl)tetradecyl]phenyl]methyl]-2-dodecylpropanedioate
CID 140913623
ethyl (2S)-2-acetyl-2-benzylpent-4-enoate
CID 134961684
diethyl 2-[3-(4-methylphenyl)propyl]-2-(2-phenylethyl)propanedioate
CID 70552408
1-O,1-O-diethyl 5-O-methyl (Z)-1-benzylpent-3-ene-1,1,5-tricarboxylate
CID 177430433

Frequently Asked Questions

What is the IUPAC name of diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate?
The IUPAC name of diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate (CID 10947657) is diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate.
What is the SMILES notation for diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate?
The canonical SMILES for diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate is CCOC(=O)C(CCCN(C)C)(Cc1ccccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate?
The InChIKey is QTLQMIILOLYYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4/c1-5-23-17(21)19(18(22)24-6-2,13-10-14-20(3)4)15-16-11-8-7-9-12-16/h7-9,11-12H,5-6,10,13-15H2,1-4H3.
What are the key properties of diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate?
diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate has a molecular weight of 335.44 g/mol, XLogP of 2.68, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-benzyl-2-[3-(dimethylamino)propyl]propanedioate is sourced from PubChem (CID 10947657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).