ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate

C19H28N2O4 — CID 108966468

IUPACethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
SMILESCCCCCNC(=O)C(C)(C)C(=O)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C19H28N2O4/c1-5-7-10-13-20-17(23)19(3,4)18(24)21-15-12-9-8-11-14(15)16(22)25-6-2/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyPYQVBQDAKOZXSP-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.13
Rot. Bonds9

About ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate

ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate (PubChem CID 108966468) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
PubChem CID108966468
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Nameethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
SMILESCCCCCNC(=O)C(C)(C)C(=O)Nc1ccccc1C(=O)OCC
InChIInChI=1S/C19H28N2O4/c1-5-7-10-13-20-17(23)19(3,4)18(24)21-15-12-9-8-11-14(15)16(22)25-6-2/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyPYQVBQDAKOZXSP-UHFFFAOYSA-N
XLogP3.13
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate
CID 108957160
ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108962647
methyl 2-[[2,2-dimethyl-3-oxo-3-(3-phenylpropylamino)propanoyl]amino]benzoate
CID 108965859
N-butyl-N'-(2-tert-butylphenyl)-2,2-dimethylpropanediamide
CID 108957871
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate
CID 108963634
ethyl 2-[[2,2-dimethyl-3-(N-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108967621
ethyl 2-[[5-(pentylcarbamoyl)pyridine-3-carbonyl]amino]benzoate
CID 109107303
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-[[3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961005
ethyl 2-[[5-(pentylamino)pyridine-2-carbonyl]amino]benzoate
CID 109195914
ethyl 2-[[3-(4-formylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108961167
ethyl 2-(propanoylamino)benzoate
CID 4190428

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate (CID 108966468) is ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate is CCCCCNC(=O)C(C)(C)C(=O)Nc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate?
The InChIKey is PYQVBQDAKOZXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-5-7-10-13-20-17(23)19(3,4)18(24)21-15-12-9-8-11-14(15)16(22)25-6-2/h8-9,11-12H,5-7,10,13H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate?
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate has a molecular weight of 348.44 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108966468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).