dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate

C15H20N2O5 — CID 10638513

IUPACdimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(NC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C15H20N2O5/c1-17(2)15(20)16-12(10-8-6-5-7-9-10)11(13(18)21-3)14(19)22-4/h5-9,11-12H,1-4H3,(H,16,20)
InChIKeyQVRXHZHGVGGCCR-UHFFFAOYSA-N
MW308.33 g/mol
LogP0.96
Rot. Bonds5

About dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate

dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate (PubChem CID 10638513) has the molecular formula C15H20N2O5 and a molecular weight of 308.33 g/mol. Its IUPAC name is dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate
PubChem CID10638513
Molecular FormulaC15H20N2O5
Molecular Weight308.33 g/mol
Exact Mass308.14
IUPAC Namedimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)C(NC(=O)N(C)C)c1ccccc1
InChIInChI=1S/C15H20N2O5/c1-17(2)15(20)16-12(10-8-6-5-7-9-10)11(13(18)21-3)14(19)22-4/h5-9,11-12H,1-4H3,(H,16,20)
InChIKeyQVRXHZHGVGGCCR-UHFFFAOYSA-N
XLogP0.96
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-benzhydryl-1,1-dimethylurea
CID 2228466
(2R)-2-(dimethylcarbamoylamino)-2-phenylacetic acid
CID 59166508
dimethyl 2-(2-oxo-1-phenylethyl)propanedioate
CID 10933918
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
2-methylpropyl 2-(dimethylcarbamoylamino)-2-phenylacetate
CID 90967259
methyl 3-oxo-2-[(R)-phenyl-(prop-2-enoxycarbonylamino)methyl]butanoate
CID 89384806
methyl (2R,3R)-3-(methoxycarbonylamino)-2-methyl-3-phenylpropanoate
CID 14027268
dimethyl 2-[(E,1R)-1-phenylbut-2-enyl]propanedioate
CID 13217835
methyl (2S,3R)-3-acetamido-2-methyl-3-phenylpropanoate
CID 101468384
dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl 2-[hydroxy(phenyl)methyl]-3-oxobutanoate
CID 102026591
methyl 2-acetyl-3-phenylbutanoate
CID 12561390

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate?
The IUPAC name of dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate (CID 10638513) is dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate?
The canonical SMILES for dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate is COC(=O)C(C(=O)OC)C(NC(=O)N(C)C)c1ccccc1.
What is the InChIKey of dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate?
The InChIKey is QVRXHZHGVGGCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5/c1-17(2)15(20)16-12(10-8-6-5-7-9-10)11(13(18)21-3)14(19)22-4/h5-9,11-12H,1-4H3,(H,16,20).
What are the key properties of dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate?
dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate has a molecular weight of 308.33 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(dimethylcarbamoylamino)-phenylmethyl]propanedioate is sourced from PubChem (CID 10638513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).