butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate

C18H23N3O4 — CID 47039960

IUPACbutyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N(C)Cc2cc(C)on2)cc1
InChIInChI=1S/C18H23N3O4/c1-4-5-10-24-17(22)14-6-8-15(9-7-14)19-18(23)21(3)12-16-11-13(2)25-20-16/h6-9,11H,4-5,10,12H2,1-3H3,(H,19,23)
InChIKeyVOHHNCTVJIVHIS-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.60
Rot. Bonds7

About butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate

butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate (PubChem CID 47039960) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate
PubChem CID47039960
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Namebutyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N(C)Cc2cc(C)on2)cc1
InChIInChI=1S/C18H23N3O4/c1-4-5-10-24-17(22)14-6-8-15(9-7-14)19-18(23)21(3)12-16-11-13(2)25-20-16/h6-9,11H,4-5,10,12H2,1-3H3,(H,19,23)
InChIKeyVOHHNCTVJIVHIS-UHFFFAOYSA-N
XLogP3.60
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate with MolForge

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Related Compounds

N-methyl-N-[4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]phenyl]acetamide
CID 86862693
(2S)-2-amino-N-methyl-N-[(5-methyl-1,2-oxazol-3-yl)methyl]hexanamide
CID 113304780
methyl 4-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]benzoate
CID 86856106
butyl 4-[[5-amino-2-(dimethylamino)benzoyl]amino]benzoate
CID 91683073
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109151140
butyl 4-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
CID 46586124
butyl 4-(2-methylprop-2-enoylamino)benzoate
CID 46708094
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate?
The IUPAC name of butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate (CID 47039960) is butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)N(C)Cc2cc(C)on2)cc1.
What is the InChIKey of butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate?
The InChIKey is VOHHNCTVJIVHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-4-5-10-24-17(22)14-6-8-15(9-7-14)19-18(23)21(3)12-16-11-13(2)25-20-16/h6-9,11H,4-5,10,12H2,1-3H3,(H,19,23).
What are the key properties of butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate?
butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate has a molecular weight of 345.40 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[methyl-[(5-methyl-1,2-oxazol-3-yl)methyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 47039960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).