[1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate

C17H24N2O5 — CID 90944046

IUPAC[1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate
SMILESCCC(=O)OC(CCOC(C)=O)CNc1cccc(NC(C)=O)c1
InChIInChI=1S/C17H24N2O5/c1-4-17(22)24-16(8-9-23-13(3)21)11-18-14-6-5-7-15(10-14)19-12(2)20/h5-7,10,16,18H,4,8-9,11H2,1-3H3,(H,19,20)
InChIKeyOIMMMHMBKLTXPU-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.33
Rot. Bonds9

About [1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate

[1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate (PubChem CID 90944046) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is [1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate.

Molecular Properties

Compound Name[1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate
PubChem CID90944046
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name[1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate
SMILESCCC(=O)OC(CCOC(C)=O)CNc1cccc(NC(C)=O)c1
InChIInChI=1S/C17H24N2O5/c1-4-17(22)24-16(8-9-23-13(3)21)11-18-14-6-5-7-15(10-14)19-12(2)20/h5-7,10,16,18H,4,8-9,11H2,1-3H3,(H,19,20)
InChIKeyOIMMMHMBKLTXPU-UHFFFAOYSA-N
XLogP2.33
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-acetamidoanilino)-4-cyanobutan-2-yl] acetate
CID 175146836
butyl 2-(3-acetamidoanilino)acetate
CID 54917754
N-(3-acetamidophenyl)-2-amino-3-methoxypropanamide;hydrochloride
CID 120983461
2-[(3-acetamidoanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 103233912
2-[[(3-acetamidophenyl)carbamoylamino]methyl]butanoic acid
CID 65219158
N-[3-[(2-hydroxy-3-phenoxypropyl)amino]phenyl]acetamide
CID 23325745
methyl 3-(3-acetamidoanilino)-2-hydroxy-2-methylpropanoate
CID 113436467
ethyl 4-[[2-(3-acetamidoanilino)acetyl]amino]benzoate
CID 109009936
N-[3-(2-hydroxypropylcarbamoylamino)phenyl]acetamide
CID 108884122
N-(3-acetamidophenyl)-3-(ethylamino)-2-methylpropanamide
CID 62851264
N-[3-(3-methylpentan-2-ylamino)phenyl]acetamide
CID 43201157
ethyl 4-[2-(3-acetamidoanilino)acetyl]piperazine-1-carboxylate
CID 109003894

Frequently Asked Questions

What is the IUPAC name of [1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate?
The IUPAC name of [1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate (CID 90944046) is [1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate.
What is the SMILES notation for [1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate?
The canonical SMILES for [1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate is CCC(=O)OC(CCOC(C)=O)CNc1cccc(NC(C)=O)c1.
What is the InChIKey of [1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate?
The InChIKey is OIMMMHMBKLTXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-4-17(22)24-16(8-9-23-13(3)21)11-18-14-6-5-7-15(10-14)19-12(2)20/h5-7,10,16,18H,4,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of [1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate?
[1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate has a molecular weight of 336.39 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-acetamidoanilino)-4-acetyloxybutan-2-yl] propanoate is sourced from PubChem (CID 90944046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).