ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate

C20H29N3O4 — CID 108950241

IUPACethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)Nc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C20H29N3O4/c1-5-27-20(26)23-8-6-16(7-9-23)21-17(24)12-18(25)22-19-14(3)10-13(2)11-15(19)4/h10-11,16H,5-9,12H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyBPTHGGAYIGZKBY-UHFFFAOYSA-N
MW375.47 g/mol
LogP2.68
Rot. Bonds5

About ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate (PubChem CID 108950241) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate
PubChem CID108950241
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC Nameethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CC(=O)Nc2c(C)cc(C)cc2C)CC1
InChIInChI=1S/C20H29N3O4/c1-5-27-20(26)23-8-6-16(7-9-23)21-17(24)12-18(25)22-19-14(3)10-13(2)11-15(19)4/h10-11,16H,5-9,12H2,1-4H3,(H,21,24)(H,22,25)
InChIKeyBPTHGGAYIGZKBY-UHFFFAOYSA-N
XLogP2.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[3-(2-ethyl-6-methylanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950238
ethyl 4-[(2,4-dimethylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 3865225
ethyl 4-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]piperazine-1-carboxylate;hydrochloride
CID 3066137
ethyl 4-[[3-(2,4-dimethoxyanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950268
ethyl 4-[[3-(4-cyanoanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950286
ethyl 4-[[3-oxo-3-(2,3,4-trifluoroanilino)propanoyl]amino]piperidine-1-carboxylate
CID 108950288
ethyl 4-[[3-(3-chloro-4-fluoroanilino)-3-oxopropanoyl]amino]piperidine-1-carboxylate
CID 108950255
ethyl 4-[[2-[4-(3,5-dimethylphenyl)-2,3-dioxopyrazin-1-yl]acetyl]amino]piperidine-1-carboxylate
CID 71802597
ethyl 4-[(2,4,6-trimethylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945533
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[3-(2,5-dimethylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028829

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate (CID 108950241) is ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CC(=O)Nc2c(C)cc(C)cc2C)CC1.
What is the InChIKey of ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate?
The InChIKey is BPTHGGAYIGZKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-5-27-20(26)23-8-6-16(7-9-23)21-17(24)12-18(25)22-19-14(3)10-13(2)11-15(19)4/h10-11,16H,5-9,12H2,1-4H3,(H,21,24)(H,22,25).
What are the key properties of ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-oxo-3-(2,4,6-trimethylanilino)propanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 108950241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).