ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate

C21H26N2O4 — CID 108501905

IUPACethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O4/c1-2-27-20(26)16-5-3-4-6-17(16)22-18(24)19(25)23-21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15H,2,7-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyQXCULWDKCSLHSA-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.89
Rot. Bonds4

About ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate

ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate (PubChem CID 108501905) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate
PubChem CID108501905
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Nameethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H26N2O4/c1-2-27-20(26)16-5-3-4-6-17(16)22-18(24)19(25)23-21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15H,2,7-12H2,1H3,(H,22,24)(H,23,25)
InChIKeyQXCULWDKCSLHSA-UHFFFAOYSA-N
XLogP2.89
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 108895961
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 2-[[2-oxo-2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 108500401
ethyl 2-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]benzoate
CID 108501782
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108501953
ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate
CID 108501945
ethyl 2-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]benzoate
CID 108501758
ethyl 2-[[(1R,2S,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
CID 6952567
ethyl 2-[[2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 8930711
ethyl 2-[[6-(1-adamantylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22525841
ethyl 2-(cyclopropylamino)benzoate
CID 103438878

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate (CID 108501905) is ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate?
The InChIKey is QXCULWDKCSLHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-2-27-20(26)16-5-3-4-6-17(16)22-18(24)19(25)23-21-10-13-7-14(11-21)9-15(8-13)12-21/h3-6,13-15H,2,7-12H2,1H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate?
ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate has a molecular weight of 370.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(1-adamantylamino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108501905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).