[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C22H25N3O5 — CID 55562742

IUPAC[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(C(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1)n1c(=O)oc2ccccc21
InChIInChI=1S/C22H25N3O5/c1-15(25-18-7-5-6-8-19(18)30-22(25)28)21(27)29-14-20(26)24(4)13-16-9-11-17(12-10-16)23(2)3/h5-12,15H,13-14H2,1-4H3
InChIKeyDEOZWROYSADRIB-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.42
Rot. Bonds7

About [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 55562742) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID55562742
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Name[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCC(C(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1)n1c(=O)oc2ccccc21
InChIInChI=1S/C22H25N3O5/c1-15(25-18-7-5-6-8-19(18)30-22(25)28)21(27)29-14-20(26)24(4)13-16-9-11-17(12-10-16)23(2)3/h5-12,15H,13-14H2,1-4H3
InChIKeyDEOZWROYSADRIB-UHFFFAOYSA-N
XLogP2.42
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 55562742) is [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate is CC(C(=O)OCC(=O)N(C)Cc1ccc(N(C)C)cc1)n1c(=O)oc2ccccc21.
What is the InChIKey of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is DEOZWROYSADRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-15(25-18-7-5-6-8-19(18)30-22(25)28)21(27)29-14-20(26)24(4)13-16-9-11-17(12-10-16)23(2)3/h5-12,15H,13-14H2,1-4H3.
What are the key properties of [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 411.46 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 55562742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).