3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide

C14H17N3O4 — CID 110703759

IUPAC3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)CCC1C(=O)NNC1=O
InChIInChI=1S/C14H17N3O4/c1-2-21-11-6-4-3-5-10(11)15-12(18)8-7-9-13(19)16-17-14(9)20/h3-6,9H,2,7-8H2,1H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyGEMLGUGXKHWJBF-UHFFFAOYSA-N
MW291.31 g/mol
LogP0.58
Rot. Bonds6

About 3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide

3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide (PubChem CID 110703759) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide
PubChem CID110703759
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide
SMILESCCOc1ccccc1NC(=O)CCC1C(=O)NNC1=O
InChIInChI=1S/C14H17N3O4/c1-2-21-11-6-4-3-5-10(11)15-12(18)8-7-9-13(19)16-17-14(9)20/h3-6,9H,2,7-8H2,1H3,(H,15,18)(H,16,19)(H,17,20)
InChIKeyGEMLGUGXKHWJBF-UHFFFAOYSA-N
XLogP0.58
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_B(12)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263917
N-(2-ethoxyphenyl)-3-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)propanamide
CID 110685451
N-(2-ethoxyphenyl)-3-(4-fluorophenoxy)propanamide
CID 31895143
4-(2-ethoxyphenoxy)-N-(2-ethoxyphenyl)butanamide
CID 7935064
N-(2-ethoxyphenyl)octanamide
CID 4158866
N-(2-ethoxyphenyl)-3-phenylpropanamide
CID 849126
3-[acetyl(cyclopropyl)amino]-N-(2-ethoxyphenyl)propanamide
CID 113115445
CID 174193763
CID 174193763
4-amino-N-(2-ethoxyphenyl)butanamide;hydrochloride
CID 119263924
methyl 3-(2-ethoxyanilino)-3-oxopropanoate
CID 28637956
3-(2,4-dimethoxyanilino)-N-(2-ethoxyphenyl)propanamide
CID 109039741
(3R,6S)-6-[2-(2-ethoxyanilino)-2-oxoethyl]-5-oxothiomorpholine-3-carboxylic acid
CID 29101775

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide?
The IUPAC name of 3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide (CID 110703759) is 3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide.
What is the SMILES notation for 3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide?
The canonical SMILES for 3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide is CCOc1ccccc1NC(=O)CCC1C(=O)NNC1=O.
What is the InChIKey of 3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide?
The InChIKey is GEMLGUGXKHWJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-2-21-11-6-4-3-5-10(11)15-12(18)8-7-9-13(19)16-17-14(9)20/h3-6,9H,2,7-8H2,1H3,(H,15,18)(H,16,19)(H,17,20).
What are the key properties of 3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide?
3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide has a molecular weight of 291.31 g/mol, XLogP of 0.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxopyrazolidin-4-yl)-N-(2-ethoxyphenyl)propanamide is sourced from PubChem (CID 110703759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).