[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

C22H24N2O4 — CID 55404714

IUPAC[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(C)CC(NC(=O)COC(=O)Cc1noc2ccccc12)c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-15(2)12-18(16-8-4-3-5-9-16)23-21(25)14-27-22(26)13-19-17-10-6-7-11-20(17)28-24-19/h3-11,15,18H,12-14H2,1-2H3,(H,23,25)
InChIKeyIPVNBZGULZRJLD-UHFFFAOYSA-N
MW380.44 g/mol
LogP3.82
Rot. Bonds8

About [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate

[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 55404714) has the molecular formula C22H24N2O4 and a molecular weight of 380.44 g/mol. Its IUPAC name is [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID55404714
Molecular FormulaC22H24N2O4
Molecular Weight380.44 g/mol
Exact Mass380.17
IUPAC Name[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(C)CC(NC(=O)COC(=O)Cc1noc2ccccc12)c1ccccc1
InChIInChI=1S/C22H24N2O4/c1-15(2)12-18(16-8-4-3-5-9-16)23-21(25)14-27-22(26)13-19-17-10-6-7-11-20(17)28-24-19/h3-11,15,18H,12-14H2,1-2H3,(H,23,25)
InChIKeyIPVNBZGULZRJLD-UHFFFAOYSA-N
XLogP3.82
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985731
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(3-methyl-4-oxophthalazin-1-yl)acetate
CID 55375792
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984574
propan-2-yl 3-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-3-phenylpropanoate
CID 51257037
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985720
2-(1,2-benzoxazol-3-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 40647246
[(2S)-2-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-phenylethyl]-dimethylazanium
CID 8938300
[2-[[(1R)-3-methyl-1-phenylbutyl]amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 8510915
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985766
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982570
[2-(2-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982841
2-(1,2-benzoxazol-3-yl)-N-propan-2-ylacetamide
CID 15167155

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate (CID 55404714) is [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is CC(C)CC(NC(=O)COC(=O)Cc1noc2ccccc12)c1ccccc1.
What is the InChIKey of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is IPVNBZGULZRJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4/c1-15(2)12-18(16-8-4-3-5-9-16)23-21(25)14-27-22(26)13-19-17-10-6-7-11-20(17)28-24-19/h3-11,15,18H,12-14H2,1-2H3,(H,23,25).
What are the key properties of [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate?
[2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 380.44 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1-phenylbutyl)amino]-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 55404714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).