tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate

C21H33N3O4 — CID 108881535

IUPACtert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
SMILESCc1ccc(OCCCNC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O4/c1-16-6-8-18(9-7-16)27-15-5-12-22-19(25)23-17-10-13-24(14-11-17)20(26)28-21(2,3)4/h6-9,17H,5,10-15H2,1-4H3,(H2,22,23,25)
InChIKeyHIKROLCAVWZXRC-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.46
Rot. Bonds6

About tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate

tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate (PubChem CID 108881535) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
PubChem CID108881535
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
SMILESCc1ccc(OCCCNC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H33N3O4/c1-16-6-8-18(9-7-16)27-15-5-12-22-19(25)23-17-10-13-24(14-11-17)20(26)28-21(2,3)4/h6-9,17H,5,10-15H2,1-4H3,(H2,22,23,25)
InChIKeyHIKROLCAVWZXRC-UHFFFAOYSA-N
XLogP3.46
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 ≤ 53.46
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

tert-butyl 4-[(4-methylphenoxy)methylcarbamoylamino]piperidine-1-carboxylate
CID 108893156
tert-butyl 4-[(4-methylphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108899188
ethyl 4-[2-(4-tert-butylphenoxy)ethylcarbamoylamino]piperidine-1-carboxylate
CID 112972858
tert-butyl 4-[3-(2-bromo-4-tert-butylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate
CID 108882271
1-[3-(4-tert-butylphenoxy)propyl]-3-cyclopropylurea
CID 108882913
tert-butyl N-[2-[4-[4-(4-methylphenoxy)butanoylamino]piperidin-1-yl]-2-oxoethyl]carbamate
CID 108553401
tert-butyl 4-[2-(3-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 108900871
methyl 4-[4-(4-methylphenoxy)butanoylamino]piperidine-1-carboxylate
CID 108561101
tert-butyl 4-[2-(4-methoxyphenoxy)ethylcarbamoyl]piperidine-1-carboxylate
CID 51232746
tert-butyl N-[1-[N'-methyl-N-[2-(4-methylphenoxy)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111729214
tert-butyl 4-[[2-(4-methylphenyl)-2-oxoacetyl]amino]piperidine-1-carboxylate
CID 51093785
ethyl 4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylcarbamoylamino]piperidine-1-carboxylate
CID 108864537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate (CID 108881535) is tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate is Cc1ccc(OCCCNC(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate?
The InChIKey is HIKROLCAVWZXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-16-6-8-18(9-7-16)27-15-5-12-22-19(25)23-17-10-13-24(14-11-17)20(26)28-21(2,3)4/h6-9,17H,5,10-15H2,1-4H3,(H2,22,23,25).
What are the key properties of tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate?
tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-methylphenoxy)propylcarbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 108881535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).