tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate

C31H52N2O3 — CID 173155736

IUPACtert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C31H52N2O3/c1-5-6-7-8-9-10-11-12-13-14-23-32-29(34)28-19-17-26(18-20-28)15-16-27-21-24-33(25-22-27)30(35)36-31(2,3)4/h17-20,27H,5-16,21-25H2,1-4H3,(H,32,34)
InChIKeyUVKYJLLJNYQMAY-UHFFFAOYSA-N
MW500.77 g/mol
LogP7.92
Rot. Bonds15

About tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate (PubChem CID 173155736) has the molecular formula C31H52N2O3 and a molecular weight of 500.77 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate
PubChem CID173155736
Molecular FormulaC31H52N2O3
Molecular Weight500.77 g/mol
Exact Mass500.40
IUPAC Nametert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C31H52N2O3/c1-5-6-7-8-9-10-11-12-13-14-23-32-29(34)28-19-17-26(18-20-28)15-16-27-21-24-33(25-22-27)30(35)36-31(2,3)4/h17-20,27H,5-16,21-25H2,1-4H3,(H,32,34)
InChIKeyUVKYJLLJNYQMAY-UHFFFAOYSA-N
XLogP7.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.77
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxamide
CID 173155726
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-(2-pyridin-4-ylethyl)piperidine-1-carboxylate
CID 174174191
tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate
CID 169317854
tert-butyl 4-[2-(4-ethynylphenyl)ethyl]piperidine-1-carboxylate
CID 118525540
tert-butyl 4-[[(4-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 2810466
N-hexyl-4-propylbenzamide
CID 70894310
tert-butyl 4-[[4-(2-phenylethylcarbamoyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 45280927

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate (CID 173155736) is tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate is CCCCCCCCCCCCNC(=O)c1ccc(CCC2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate?
The InChIKey is UVKYJLLJNYQMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N2O3/c1-5-6-7-8-9-10-11-12-13-14-23-32-29(34)28-19-17-26(18-20-28)15-16-27-21-24-33(25-22-27)30(35)36-31(2,3)4/h17-20,27H,5-16,21-25H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate has a molecular weight of 500.77 g/mol, XLogP of 7.92, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 173155736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).