[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate

C17H26N2O3 — CID 9200040

IUPAC[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCN(C)c1ccc(CNC(=O)COC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)10-16(21)22-12-15(20)18-11-13-6-8-14(9-7-13)19(4)5/h6-9H,10-12H2,1-5H3,(H,18,20)
InChIKeyDGUUBEUFQAMITE-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.35
Rot. Bonds6

About [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate

[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate (PubChem CID 9200040) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate
PubChem CID9200040
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate
SMILESCN(C)c1ccc(CNC(=O)COC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)10-16(21)22-12-15(20)18-11-13-6-8-14(9-7-13)19(4)5/h6-9H,10-12H2,1-5H3,(H,18,20)
InChIKeyDGUUBEUFQAMITE-UHFFFAOYSA-N
XLogP2.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] (E)-but-2-enoate
CID 9081034
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2-cyclopentylacetate
CID 9202943
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519187
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2-(9-oxoacridin-10-yl)acetate
CID 16612576
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519513
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008830
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2-(2-chloro-6-fluorophenyl)acetate
CID 9202810
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]acetamide
CID 9295463
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 9229662
N-[[4-(dimethylamino)phenyl]methyl]-2-(3-methoxypropoxy)acetamide
CID 75444272
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-fluorophenoxy)acetamide
CID 9012519
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 4-phenoxybenzoate
CID 9009322

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate (CID 9200040) is [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate is CN(C)c1ccc(CNC(=O)COC(=O)CC(C)(C)C)cc1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate?
The InChIKey is DGUUBEUFQAMITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)10-16(21)22-12-15(20)18-11-13-6-8-14(9-7-13)19(4)5/h6-9H,10-12H2,1-5H3,(H,18,20).
What are the key properties of [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate?
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate has a molecular weight of 306.41 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 9200040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).