methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate

C18H25N3O4 — CID 123508949

IUPACmethyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate
SMILESCCC(C)C(O)Nc1cc(-c2c(C)noc2C)cc(C(=O)OC)c1N
InChIInChI=1S/C18H25N3O4/c1-6-9(2)17(22)20-14-8-12(15-10(3)21-25-11(15)4)7-13(16(14)19)18(23)24-5/h7-9,17,20,22H,6,19H2,1-5H3
InChIKeyGHMBSCGVLUFPEC-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.10
Rot. Bonds6

About methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate

methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate (PubChem CID 123508949) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate
PubChem CID123508949
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Namemethyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate
SMILESCCC(C)C(O)Nc1cc(-c2c(C)noc2C)cc(C(=O)OC)c1N
InChIInChI=1S/C18H25N3O4/c1-6-9(2)17(22)20-14-8-12(15-10(3)21-25-11(15)4)7-13(16(14)19)18(23)24-5/h7-9,17,20,22H,6,19H2,1-5H3
InChIKeyGHMBSCGVLUFPEC-UHFFFAOYSA-N
XLogP3.10
TPSA110.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate with MolForge

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Launch Full Analysis

Related Compounds

carbanide;ethanol;methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-nitrobenzoate;methyl 2,3-diamino-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate;bis(palladium)
CID 161085402
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylphenyl)methyl]benzoate
CID 147155433
methyl 4-[2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)anilino]benzoate
CID 167061902
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-methylsulfonylanilino)benzoate
CID 90375101
methyl 5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4-methylsulfonylphenyl)methyl]benzoate
CID 157389032
methyl 5-amino-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylamino]benzoate
CID 79231115
methyl 3-(3,5-dimethyl-1,2-oxazol-4-yl)benzoate
CID 101483431
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethylphenyl]ethanol
CID 144547403
3-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(methylamino)benzoic acid
CID 141423687
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methoxyphenyl]ethanol
CID 71290976
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-ethoxyphenyl]ethanol
CID 54669868
methyl 2-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-9-(1-phenylethyl)carbazole-4-carboxylate
CID 90375858

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate?
The IUPAC name of methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate (CID 123508949) is methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate.
What is the SMILES notation for methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate?
The canonical SMILES for methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate is CCC(C)C(O)Nc1cc(-c2c(C)noc2C)cc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate?
The InChIKey is GHMBSCGVLUFPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-6-9(2)17(22)20-14-8-12(15-10(3)21-25-11(15)4)7-13(16(14)19)18(23)24-5/h7-9,17,20,22H,6,19H2,1-5H3.
What are the key properties of methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate?
methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate has a molecular weight of 347.42 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(1-hydroxy-2-methylbutyl)amino]benzoate is sourced from PubChem (CID 123508949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).