ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate

C21H33N3O4 — CID 112972858

IUPACethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O4/c1-5-27-20(26)24-13-10-17(11-14-24)23-19(25)22-12-15-28-18-8-6-16(7-9-18)21(2,3)4/h6-9,17H,5,10-15H2,1-4H3,(H2,22,23,25)
InChIKeyLDCMXCGSVMIVKX-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.28
Rot. Bonds6

About ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate

ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate (PubChem CID 112972858) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate
PubChem CID112972858
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nameethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)NCCOc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C21H33N3O4/c1-5-27-20(26)24-13-10-17(11-14-24)23-19(25)22-12-15-28-18-8-6-16(7-9-18)21(2,3)4/h6-9,17H,5,10-15H2,1-4H3,(H2,22,23,25)
InChIKeyLDCMXCGSVMIVKX-UHFFFAOYSA-N
XLogP3.28
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[N'-[2-(4-tert-butylphenoxy)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032394
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913
tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
CID 108881535
ethyl 4-[[2-[2-(4-methoxyphenoxy)ethylamino]-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 108531181
ethyl 4-[3-(4-tert-butylanilino)propanoylamino]piperidine-1-carboxylate
CID 109028844
ethyl 4-[(4-ethoxybenzoyl)amino]piperidine-1-carboxylate
CID 31542192
ethyl 4-[2-(4-tert-butylphenoxy)propanoylamino]piperidine-1-carboxylate
CID 51177018
ethyl 4-[[N-[2-(4-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327906
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]piperidine-1-carboxylate
CID 108864537
ethyl 4-[2-(4-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 108891194
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate (CID 112972858) is ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)NCCOc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate?
The InChIKey is LDCMXCGSVMIVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-5-27-20(26)24-13-10-17(11-14-24)23-19(25)22-12-15-28-18-8-6-16(7-9-18)21(2,3)4/h6-9,17H,5,10-15H2,1-4H3,(H2,22,23,25).
What are the key properties of ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate?
ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 112972858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).