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

C14H15N3O4 — CID 3976033

IUPAC[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O4/c1-3-16-14(20)17-12(18)9(2)21-13(19)11-6-4-10(8-15)5-7-11/h4-7,9H,3H2,1-2H3,(H2,16,17,18,20)
InChIKeyCREIFVHHYAEIBO-UHFFFAOYSA-N
MW289.29 g/mol
LogP0.95
Rot. Bonds4

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

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate (PubChem CID 3976033) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate.

Molecular Properties

Compound Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
PubChem CID3976033
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
SMILESCCNC(=O)NC(=O)C(C)OC(=O)c1ccc(C#N)cc1
InChIInChI=1S/C14H15N3O4/c1-3-16-14(20)17-12(18)9(2)21-13(19)11-6-4-10(8-15)5-7-11/h4-7,9H,3H2,1-2H3,(H2,16,17,18,20)
InChIKeyCREIFVHHYAEIBO-UHFFFAOYSA-N
XLogP0.95
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 60625551
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 15978144
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-butoxybenzoate
CID 2585392
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-formylbenzoate
CID 40619590
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-methylsulfonylbenzoate
CID 16514633
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate
CID 26761509
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-cyanobenzoate
CID 46810093
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-(diethylsulfamoyl)benzoate
CID 2557534
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 2562979
[(2S)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 2503937
2-(4-cyano-2-fluorophenoxy)-N-(ethylcarbamoyl)propanamide
CID 107670449
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018515

Frequently Asked Questions

What is the IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate?
The IUPAC name of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate (CID 3976033) is [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate.
What is the SMILES notation for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate?
The canonical SMILES for [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate is CCNC(=O)NC(=O)C(C)OC(=O)c1ccc(C#N)cc1.
What is the InChIKey of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate?
The InChIKey is CREIFVHHYAEIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-3-16-14(20)17-12(18)9(2)21-13(19)11-6-4-10(8-15)5-7-11/h4-7,9H,3H2,1-2H3,(H2,16,17,18,20).
What are the key properties of [1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate?
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-cyanobenzoate has a molecular weight of 289.29 g/mol, XLogP of 0.95, 4 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-cyanobenzoate is sourced from PubChem (CID 3976033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).