[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C22H24N2O6 — CID 8646040

IUPAC[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(OCCNC(=O)COC(=O)CCn2c(=O)oc3ccccc32)c(C)c1
InChIInChI=1S/C22H24N2O6/c1-15-7-8-18(16(2)13-15)28-12-10-23-20(25)14-29-21(26)9-11-24-17-5-3-4-6-19(17)30-22(24)27/h3-8,13H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyVITIFWDATVSPRL-UHFFFAOYSA-N
MW412.44 g/mol
LogP2.34
Rot. Bonds9

About [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 8646040) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID8646040
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(OCCNC(=O)COC(=O)CCn2c(=O)oc3ccccc32)c(C)c1
InChIInChI=1S/C22H24N2O6/c1-15-7-8-18(16(2)13-15)28-12-10-23-20(25)14-29-21(26)9-11-24-17-5-3-4-6-19(17)30-22(24)27/h3-8,13H,9-12,14H2,1-2H3,(H,23,25)
InChIKeyVITIFWDATVSPRL-UHFFFAOYSA-N
XLogP2.34
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8645933
N'-[2-(2,5-dimethylphenoxy)acetyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanehydrazide
CID 30707470
(2,5-dimethylphenyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 18823364
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46819821
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8964923
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705765
2-[[2-(4-methylanilino)-2-oxoacetyl]amino]ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 17313268
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8645953
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726210
[2-(2-ethylanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727943
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725899
[2-(4-bromoanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705615

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 8646040) is [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is Cc1ccc(OCCNC(=O)COC(=O)CCn2c(=O)oc3ccccc32)c(C)c1.
What is the InChIKey of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is VITIFWDATVSPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-15-7-8-18(16(2)13-15)28-12-10-23-20(25)14-29-21(26)9-11-24-17-5-3-4-6-19(17)30-22(24)27/h3-8,13H,9-12,14H2,1-2H3,(H,23,25).
What are the key properties of [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 412.44 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 8646040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).