[(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium

C20H23ClN3O3+ — CID 8938389

IUPAC[(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@H](NC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1ccccc1
InChIInChI=1S/C20H22ClN3O3/c1-23(2)13-16(14-6-4-3-5-7-14)22-19(25)10-11-24-17-9-8-15(21)12-18(17)27-20(24)26/h3-9,12,16H,10-11,13H2,1-2H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyXEFDNMSTLUYZMK-INIZCTEOSA-O
MW388.88 g/mol
LogP1.64
Rot. Bonds7

About [(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium

[(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium (PubChem CID 8938389) has the molecular formula C20H23ClN3O3+ and a molecular weight of 388.88 g/mol. Its IUPAC name is [(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium.

Molecular Properties

Compound Name[(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium
PubChem CID8938389
Molecular FormulaC20H23ClN3O3+
Molecular Weight388.88 g/mol
Exact Mass388.14
IUPAC Name[(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium
SMILESC[NH+](C)C[C@H](NC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1ccccc1
InChIInChI=1S/C20H22ClN3O3/c1-23(2)13-16(14-6-4-3-5-7-14)22-19(25)10-11-24-17-9-8-15(21)12-18(17)27-20(24)26/h3-9,12,16H,10-11,13H2,1-2H3,(H,22,25)/p+1/t16-/m0/s1
InChIKeyXEFDNMSTLUYZMK-INIZCTEOSA-O
XLogP1.64
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.88
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium 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

3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 9033009
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1S)-1-(3-chlorophenyl)ethyl]propanamide
CID 9181609
methyl (2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-3-hydroxypropanoate
CID 9278128
(2S)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-N-ethylpropanamide
CID 9470712
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]propanamide
CID 9396885
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 27260389
N-(3,3-dimethyl-1-phenylbutyl)-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 55689930
N-(2-methyl-1-phenylpropyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51213975
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenyl-2-piperidin-1-ylethyl)propanamide
CID 110244360
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-[2-(2-ethylanilino)-2-oxoethyl]propanamide
CID 9154506
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(4-methoxyphenyl)propanamide
CID 9138610
3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
CID 9255702

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium?
The IUPAC name of [(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium (CID 8938389) is [(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium.
What is the SMILES notation for [(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium?
The canonical SMILES for [(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium is C[NH+](C)C[C@H](NC(=O)CCn1c(=O)oc2cc(Cl)ccc21)c1ccccc1.
What is the InChIKey of [(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium?
The InChIKey is XEFDNMSTLUYZMK-INIZCTEOSA-O. The full InChI is InChI=1S/C20H22ClN3O3/c1-23(2)13-16(14-6-4-3-5-7-14)22-19(25)10-11-24-17-9-8-15(21)12-18(17)27-20(24)26/h3-9,12,16H,10-11,13H2,1-2H3,(H,22,25)/p+1/t16-/m0/s1.
What are the key properties of [(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium?
[(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium has a molecular weight of 388.88 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[3-(6-chloro-2-oxo-1,3-benzoxazol-3-yl)propanoylamino]-2-phenylethyl]-dimethylazanium is sourced from PubChem (CID 8938389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).