methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate

C20H21IN2O4 — CID 23362209

IUPACmethyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
SMILESCOC(=O)C(I)Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H21IN2O4/c1-23(20-22-17-5-3-4-6-18(17)27-20)11-12-26-15-9-7-14(8-10-15)13-16(21)19(24)25-2/h3-10,16H,11-13H2,1-2H3
InChIKeyYWOAOWGVFKOSSN-UHFFFAOYSA-N
MW480.30 g/mol
LogP3.86
Rot. Bonds8

About methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate

methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate (PubChem CID 23362209) has the molecular formula C20H21IN2O4 and a molecular weight of 480.30 g/mol. Its IUPAC name is methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
PubChem CID23362209
Molecular FormulaC20H21IN2O4
Molecular Weight480.30 g/mol
Exact Mass480.05
IUPAC Namemethyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate
SMILESCOC(=O)C(I)Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1
InChIInChI=1S/C20H21IN2O4/c1-23(20-22-17-5-3-4-6-18(17)27-20)11-12-26-15-9-7-14(8-10-15)13-16(21)19(24)25-2/h3-10,16H,11-13H2,1-2H3
InChIKeyYWOAOWGVFKOSSN-UHFFFAOYSA-N
XLogP3.86
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.30
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(benzenesulfonyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoate
CID 23362230
2-(2-aminoethylsulfanyl)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]propanoic acid
CID 23362217
diethyl 2-[[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]butanedioate
CID 10049617
3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-(18F)fluoroethoxy)propanoic acid
CID 12964619
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-[N-(cyclopentanecarbonyl)anilino]propanoate
CID 70227478
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-(2-benzoyl-4-methylanilino)propanoate
CID 57111554
2-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-ethoxyacetic acid
CID 11675095
N-methyl-N-[2-[4-[2-(2,2,2-trifluoroethoxy)propyl]phenoxy]ethyl]-1,3-benzoxazol-2-amine
CID 71021586
(2S)-3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-2-(2,2,2-trifluoroethoxy)propanamide
CID 11146106
2-[[3-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]methyl]-3-methoxyiminobutanoic acid
CID 72975980
3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid
CID 67842008
4-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620382

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate?
The IUPAC name of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate (CID 23362209) is methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate.
What is the SMILES notation for methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate?
The canonical SMILES for methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate is COC(=O)C(I)Cc1ccc(OCCN(C)c2nc3ccccc3o2)cc1.
What is the InChIKey of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate?
The InChIKey is YWOAOWGVFKOSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21IN2O4/c1-23(20-22-17-5-3-4-6-18(17)27-20)11-12-26-15-9-7-14(8-10-15)13-16(21)19(24)25-2/h3-10,16H,11-13H2,1-2H3.
What are the key properties of methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate?
methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate has a molecular weight of 480.30 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]-2-iodopropanoate is sourced from PubChem (CID 23362209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).