ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate

C22H31N3O5 — CID 71816248

IUPACethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate
SMILESCCCCCN(C(=O)Nc1cc(C)on1)c1ccc(OC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C22H31N3O5/c1-6-8-9-14-25(21(27)23-19-15-16(3)30-24-19)17-10-12-18(13-11-17)29-22(4,5)20(26)28-7-2/h10-13,15H,6-9,14H2,1-5H3,(H,23,24,27)
InChIKeyZIIKWDAOBNGXMK-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.93
Rot. Bonds10

About ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate

ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate (PubChem CID 71816248) has the molecular formula C22H31N3O5 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate
PubChem CID71816248
Molecular FormulaC22H31N3O5
Molecular Weight417.51 g/mol
Exact Mass417.23
IUPAC Nameethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate
SMILESCCCCCN(C(=O)Nc1cc(C)on1)c1ccc(OC(C)(C)C(=O)OCC)cc1
InChIInChI=1S/C22H31N3O5/c1-6-8-9-14-25(21(27)23-19-15-16(3)30-24-19)17-10-12-18(13-11-17)29-22(4,5)20(26)28-7-2/h10-13,15H,6-9,14H2,1-5H3,(H,23,24,27)
InChIKeyZIIKWDAOBNGXMK-UHFFFAOYSA-N
XLogP4.93
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-propylamino]phenoxy]propanoate
CID 71816236
ethyl 2-methyl-2-[4-[(5-methyl-2-pyridinyl)carbamoyl-pentylamino]phenoxy]propanoate
CID 71816252
ethyl 2-[4-[[[(4-bromo-2,6-dimethylphenyl)-heptylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 67686143
ethyl 2-[4-[[(4-chlorophenyl)carbamoyl-dodecylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924160
N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]-N-pentylpropanamide
CID 24715041
N-butyl-3,3-dimethyl-N-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]butanamide
CID 5082370
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
2-[ethylcarbamoyl(pentyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3516799
ethyl 4-[acetyl-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]amino]benzoate
CID 113133389
2-[2-hydroxyethyl(pentyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 111120306
2-[dimethylcarbamoyl(hexyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 4547465
2-[butylcarbamoyl(hexyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 3653296

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate?
The IUPAC name of ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate (CID 71816248) is ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate?
The canonical SMILES for ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate is CCCCCN(C(=O)Nc1cc(C)on1)c1ccc(OC(C)(C)C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate?
The InChIKey is ZIIKWDAOBNGXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O5/c1-6-8-9-14-25(21(27)23-19-15-16(3)30-24-19)17-10-12-18(13-11-17)29-22(4,5)20(26)28-7-2/h10-13,15H,6-9,14H2,1-5H3,(H,23,24,27).
What are the key properties of ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate?
ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate has a molecular weight of 417.51 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl-pentylamino]phenoxy]propanoate is sourced from PubChem (CID 71816248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).