[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate

C17H24N2O5 — CID 15978144

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C)C(=O)NC(=O)NCC)cc1
InChIInChI=1S/C17H24N2O5/c1-4-6-11-23-14-9-7-13(8-10-14)16(21)24-12(3)15(20)19-17(22)18-5-2/h7-10,12H,4-6,11H2,1-3H3,(H2,18,19,20,22)
InChIKeyFDMPATUDEGKNBR-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.26
Rot. Bonds8

About [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate (PubChem CID 15978144) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
PubChem CID15978144
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OC(C)C(=O)NC(=O)NCC)cc1
InChIInChI=1S/C17H24N2O5/c1-4-6-11-23-14-9-7-13(8-10-14)16(21)24-12(3)15(20)19-17(22)18-5-2/h7-10,12H,4-6,11H2,1-3H3,(H2,18,19,20,22)
InChIKeyFDMPATUDEGKNBR-UHFFFAOYSA-N
XLogP2.26
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585392
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxy-3-ethoxybenzoate
CID 42972265
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60625551
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 7844796
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 3976033
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 9417711
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 40619590
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-ethoxybenzoate
CID 7751721
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514633
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585400
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 5129716
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 55475355

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate (CID 15978144) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate is CCCCOc1ccc(C(=O)OC(C)C(=O)NC(=O)NCC)cc1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
The InChIKey is FDMPATUDEGKNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-4-6-11-23-14-9-7-13(8-10-14)16(21)24-12(3)15(20)19-17(22)18-5-2/h7-10,12H,4-6,11H2,1-3H3,(H2,18,19,20,22).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate has a molecular weight of 336.39 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate is sourced from PubChem (CID 15978144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).