tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate

C21H31N3O4 — CID 166182825

IUPACtert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate
SMILESCCc1cccc(NC(=O)C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H31N3O4/c1-5-15-7-6-8-17(13-15)23-19(26)18(25)22-14-16-9-11-24(12-10-16)20(27)28-21(2,3)4/h6-8,13,16H,5,9-12,14H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyWWVNJJCHWPMESL-UHFFFAOYSA-N
MW389.50 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 166182825) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate
PubChem CID166182825
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Nametert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate
SMILESCCc1cccc(NC(=O)C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C21H31N3O4/c1-5-15-7-6-8-17(13-15)23-19(26)18(25)22-14-16-9-11-24(12-10-16)20(27)28-21(2,3)4/h6-8,13,16H,5,9-12,14H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyWWVNJJCHWPMESL-UHFFFAOYSA-N
XLogP2.95
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.95
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

tert-butyl 4-[[3-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 103730152
tert-butyl 3-[[amino-(3-ethylanilino)methylidene]amino]azetidine-1-carboxylate
CID 111911196
tert-butyl 3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111082976
tert-butyl 4-[(3-tert-butylphenyl)methyl]piperidine-1-carboxylate
CID 10735287
tert-butyl 4-[2-[[amino-(3-ethylanilino)methylidene]amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111070953
tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 38583979
tert-butyl 4-[4-[(3-ethylphenyl)carbamoyl]-1-(3-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281052
tert-butyl 4-ethylpiperidine-1-carboxylate;4-ethylpyridine
CID 123647865
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
tert-butyl 4-[3-[[ethyl(methyl)amino]methyl]anilino]piperidine-1-carboxylate;ethane
CID 143307618
tert-butyl 4-[[[N-[3-(3-methoxypropoxy)phenyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 109460815

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate (CID 166182825) is tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate is CCc1cccc(NC(=O)C(=O)NCC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is WWVNJJCHWPMESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-5-15-7-6-8-17(13-15)23-19(26)18(25)22-14-16-9-11-24(12-10-16)20(27)28-21(2,3)4/h6-8,13,16H,5,9-12,14H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 389.50 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-(3-ethylanilino)-2-oxoacetyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 166182825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).