2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate

C19H21NO5 — CID 57295193

IUPAC2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OC(N)CC(Oc1ccccc1C)c1ccccc1
InChIInChI=1S/C19H21NO5/c1-13-8-6-7-11-15(13)24-16(14-9-4-3-5-10-14)12-17(20)25-19(22)18(21)23-2/h3-11,16-17H,12,20H2,1-2H3
InChIKeyULAYQFGIPJWVPI-UHFFFAOYSA-N
MW343.38 g/mol
LogP2.51
Rot. Bonds6

About 2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate

2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate (PubChem CID 57295193) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate
PubChem CID57295193
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate
SMILESCOC(=O)C(=O)OC(N)CC(Oc1ccccc1C)c1ccccc1
InChIInChI=1S/C19H21NO5/c1-13-8-6-7-11-15(13)24-16(14-9-4-3-5-10-14)12-17(20)25-19(22)18(21)23-2/h3-11,16-17H,12,20H2,1-2H3
InChIKeyULAYQFGIPJWVPI-UHFFFAOYSA-N
XLogP2.51
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate 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-O-[1-amino-3-(2-fluorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57168182
2-O-[1-amino-3-(4-chlorophenoxy)-3-phenylpropyl] 1-O-methyl oxalate
CID 57014636
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
methanamine;1-methyl-2-(1-phenylpropoxy)benzene;hydrochloride
CID 175100899
N-[3-(2-methylphenoxy)-3-phenylpropyl]propanamide
CID 90685594
N-methyl-N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]acetamide
CID 124636638
tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate
CID 169443071
1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
CID 14054163
2-amino-N-[2-(2-methylphenoxy)propyl]-2-phenylacetamide
CID 119335783
methyl (4R)-4-(2-methoxyphenoxy)-2-nitro-4-phenylbutanoate
CID 102389342
bis[1-(methylamino)-3-(2-nitrophenoxy)-3-phenylpropyl] oxalate
CID 88767587
1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene
CID 102389343

Frequently Asked Questions

What is the IUPAC name of 2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate (CID 57295193) is 2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate is COC(=O)C(=O)OC(N)CC(Oc1ccccc1C)c1ccccc1.
What is the InChIKey of 2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
The InChIKey is ULAYQFGIPJWVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-13-8-6-7-11-15(13)24-16(14-9-4-3-5-10-14)12-17(20)25-19(22)18(21)23-2/h3-11,16-17H,12,20H2,1-2H3.
What are the key properties of 2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate?
2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate has a molecular weight of 343.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[1-amino-3-(2-methylphenoxy)-3-phenylpropyl] 1-O-methyl oxalate is sourced from PubChem (CID 57295193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).