[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate

C18H20N2O5 — CID 18195612

IUPAC[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OC(C)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C18H20N2O5/c1-12(17(22)20-11-16-4-3-9-24-16)25-18(23)15-7-5-14(6-8-15)10-19-13(2)21/h3-9,12H,10-11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyJGJMFEGJXOWUHH-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.78
Rot. Bonds7

About [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate

[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate (PubChem CID 18195612) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
PubChem CID18195612
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)OC(C)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C18H20N2O5/c1-12(17(22)20-11-16-4-3-9-24-16)25-18(23)15-7-5-14(6-8-15)10-19-13(2)21/h3-9,12H,10-11H2,1-2H3,(H,19,21)(H,20,22)
InChIKeyJGJMFEGJXOWUHH-UHFFFAOYSA-N
XLogP1.78
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488800
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7478024
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methylsulfanylbenzoate
CID 8507677
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 5-methylfuran-2-carboxylate
CID 29193764
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724166
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 47008497
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 30699194
N-(furan-2-ylmethyl)acetamide
CID 2394850
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 42902540
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7377262
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-benzoylbenzoate
CID 7470534
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] thiophene-2-carboxylate
CID 654796

Frequently Asked Questions

What is the IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate (CID 18195612) is [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)OC(C)C(=O)NCc2ccco2)cc1.
What is the InChIKey of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
The InChIKey is JGJMFEGJXOWUHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12(17(22)20-11-16-4-3-9-24-16)25-18(23)15-7-5-14(6-8-15)10-19-13(2)21/h3-9,12H,10-11H2,1-2H3,(H,19,21)(H,20,22).
What are the key properties of [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate?
[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate has a molecular weight of 344.37 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 18195612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).