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

C20H23N3O4 — CID 108963634

IUPACethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NCc1cccnc1
InChIInChI=1S/C20H23N3O4/c1-4-27-17(24)15-9-5-6-10-16(15)23-19(26)20(2,3)18(25)22-13-14-8-7-11-21-12-14/h5-12H,4,13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyFBIZUYXTZRWHEW-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.54
Rot. Bonds7

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

ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate (PubChem CID 108963634) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate
PubChem CID108963634
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Nameethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NCc1cccnc1
InChIInChI=1S/C20H23N3O4/c1-4-27-17(24)15-9-5-6-10-16(15)23-19(26)20(2,3)18(25)22-13-14-8-7-11-21-12-14/h5-12H,4,13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyFBIZUYXTZRWHEW-UHFFFAOYSA-N
XLogP2.54
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[3-[(4-fluorophenyl)methylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108962647
N-(2-methoxyphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963576
ethyl 2-[[2,2-dimethyl-3-oxo-3-(propylamino)propanoyl]amino]benzoate
CID 108957160
ethyl 2-(2-pyridin-3-ylethylcarbamoylamino)benzoate
CID 4996691
ethyl 2-methyl-3-(pyridin-3-ylmethylcarbamothioylamino)benzoate
CID 100595830
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pentylamino)propanoyl]amino]benzoate
CID 108966468
N-(4-bromo-2-methylphenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963612
N-(2,4-difluorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963619
N-(2,4-dichlorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963626
N-butyl-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108957797
2-amino-2-phenyl-N-(pyridin-3-ylmethyl)propanamide
CID 55078393
N-(3,4-dichlorophenyl)-2,2-dimethyl-N'-(pyridin-3-ylmethyl)propanediamide
CID 108963625

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate (CID 108963634) is ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(C)(C)C(=O)NCc1cccnc1.
What is the InChIKey of ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate?
The InChIKey is FBIZUYXTZRWHEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-4-27-17(24)15-9-5-6-10-16(15)23-19(26)20(2,3)18(25)22-13-14-8-7-11-21-12-14/h5-12H,4,13H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate?
ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate has a molecular weight of 369.42 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2,2-dimethyl-3-oxo-3-(pyridin-3-ylmethylamino)propanoyl]amino]benzoate is sourced from PubChem (CID 108963634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).