[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate

C19H24N2O3S — CID 55402933

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)CCc1ccsc1
InChIInChI=1S/C19H24N2O3S/c1-20(2)17-7-4-15(5-8-17)12-21(3)18(22)13-24-19(23)9-6-16-10-11-25-14-16/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3
InChIKeyVHGGIZZDJPQHSB-UHFFFAOYSA-N
MW360.48 g/mol
LogP2.95
Rot. Bonds8

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate (PubChem CID 55402933) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
PubChem CID55402933
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate
SMILESCN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)CCc1ccsc1
InChIInChI=1S/C19H24N2O3S/c1-20(2)17-7-4-15(5-8-17)12-21(3)18(22)13-24-19(23)9-6-16-10-11-25-14-16/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3
InChIKeyVHGGIZZDJPQHSB-UHFFFAOYSA-N
XLogP2.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate (CID 55402933) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate is CN(Cc1ccc(N(C)C)cc1)C(=O)COC(=O)CCc1ccsc1.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
The InChIKey is VHGGIZZDJPQHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-20(2)17-7-4-15(5-8-17)12-21(3)18(22)13-24-19(23)9-6-16-10-11-25-14-16/h4-5,7-8,10-11,14H,6,9,12-13H2,1-3H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate has a molecular weight of 360.48 g/mol, XLogP of 2.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 3-thiophen-3-ylpropanoate is sourced from PubChem (CID 55402933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).