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

C22H24N2O5 — CID 46819821

IUPAC[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(C(C)NC(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1C
InChIInChI=1S/C22H24N2O5/c1-14-8-9-17(12-15(14)2)16(3)23-20(25)13-28-21(26)10-11-24-18-6-4-5-7-19(18)29-22(24)27/h4-9,12,16H,10-11,13H2,1-3H3,(H,23,25)
InChIKeyRCKCPAAIFQZRRG-UHFFFAOYSA-N
MW396.44 g/mol
LogP3.02
Rot. Bonds7

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

[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 46819821) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID46819821
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCc1ccc(C(C)NC(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1C
InChIInChI=1S/C22H24N2O5/c1-14-8-9-17(12-15(14)2)16(3)23-20(25)13-28-21(26)10-11-24-18-6-4-5-7-19(18)29-22(24)27/h4-9,12,16H,10-11,13H2,1-3H3,(H,23,25)
InChIKeyRCKCPAAIFQZRRG-UHFFFAOYSA-N
XLogP3.02
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[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-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401502
N-[1-(3,4-difluorophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 17413824
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 18288564
[2-[2-(2,4-dimethylphenoxy)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8646040
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8645933
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51323878
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727451
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 42888994
[2-(2-ethylanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727943
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705765

Frequently Asked Questions

What is the IUPAC name of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 46819821) is [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is Cc1ccc(C(C)NC(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1C.
What is the InChIKey of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is RCKCPAAIFQZRRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14-8-9-17(12-15(14)2)16(3)23-20(25)13-28-21(26)10-11-24-18-6-4-5-7-19(18)29-22(24)27/h4-9,12,16H,10-11,13H2,1-3H3,(H,23,25).
What are the key properties of [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 396.44 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 46819821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).