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

C21H23N3O4 — CID 42790505

IUPACethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(C)CC2CC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C21H23N3O4/c1-3-27-20(25)16-9-11-17(12-10-16)22-21(26)24(2)14-18-13-19(23-28-18)15-7-5-4-6-8-15/h4-12,18H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyKKVODLOCLYAGDE-UHFFFAOYSA-N
MW381.43 g/mol
LogP3.52
Rot. Bonds6

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

ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate (PubChem CID 42790505) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate
PubChem CID42790505
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Nameethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(C)CC2CC(c3ccccc3)=NO2)cc1
InChIInChI=1S/C21H23N3O4/c1-3-27-20(25)16-9-11-17(12-10-16)22-21(26)24(2)14-18-13-19(23-28-18)15-7-5-4-6-8-15/h4-12,18H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyKKVODLOCLYAGDE-UHFFFAOYSA-N
XLogP3.52
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 7418919
ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 42790386
3-(2-methoxyphenyl)-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790434
N,3,3-trimethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]butanamide
CID 42790316
1-benzyl-3-(3-ethylphenyl)-1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 7260569
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
N-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2,2-diphenylacetamide
CID 5077825
methyl 4-[5-(aminomethyl)-4,5-dihydro-1,2-oxazol-3-yl]benzoate
CID 133180331
3-cyclohexyl-1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790421
2-[3-[3-(2-amino-4-ethoxycarbonylanilino)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]acetic acid
CID 150653489
3-tert-butyl-1-[[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-methylurea
CID 93143644
1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
CID 174703430

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate (CID 42790505) is ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(C)CC2CC(c3ccccc3)=NO2)cc1.
What is the InChIKey of ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate?
The InChIKey is KKVODLOCLYAGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-3-27-20(25)16-9-11-17(12-10-16)22-21(26)24(2)14-18-13-19(23-28-18)15-7-5-4-6-8-15/h4-12,18H,3,13-14H2,1-2H3,(H,22,26).
What are the key properties of ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate?
ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate has a molecular weight of 381.43 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 42790505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).