methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate

C16H19ClN2O4 — CID 56804670

IUPACmethyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1cc(Cl)ccc1O)Cc1c(C)noc1C
InChIInChI=1S/C16H19ClN2O4/c1-10-14(11(2)23-18-10)8-19(9-16(21)22-3)7-12-6-13(17)4-5-15(12)20/h4-6,20H,7-9H2,1-3H3
InChIKeyBXZOUHKDKZHHFE-UHFFFAOYSA-N
MW338.79 g/mol
LogP2.83
Rot. Bonds6

About methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate

methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate (PubChem CID 56804670) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate
PubChem CID56804670
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Namemethyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate
SMILESCOC(=O)CN(Cc1cc(Cl)ccc1O)Cc1c(C)noc1C
InChIInChI=1S/C16H19ClN2O4/c1-10-14(11(2)23-18-10)8-19(9-16(21)22-3)7-12-6-13(17)4-5-15(12)20/h4-6,20H,7-9H2,1-3H3
InChIKeyBXZOUHKDKZHHFE-UHFFFAOYSA-N
XLogP2.83
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate?
The IUPAC name of methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate (CID 56804670) is methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate.
What is the SMILES notation for methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate?
The canonical SMILES for methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate is COC(=O)CN(Cc1cc(Cl)ccc1O)Cc1c(C)noc1C.
What is the InChIKey of methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate?
The InChIKey is BXZOUHKDKZHHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c1-10-14(11(2)23-18-10)8-19(9-16(21)22-3)7-12-6-13(17)4-5-15(12)20/h4-6,20H,7-9H2,1-3H3.
What are the key properties of methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate?
methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate has a molecular weight of 338.79 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chloro-2-hydroxyphenyl)methyl-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]amino]acetate is sourced from PubChem (CID 56804670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).