6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate

C26H43N3O4 — CID 2729115

IUPAC6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OCCCCCCNC(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H43N3O4/c1-2-3-4-10-17-27-25(30)32-21-12-6-5-11-18-28-26(31)33-24-15-19-29(20-16-24)22-23-13-8-7-9-14-23/h7-9,13-14,24H,2-6,10-12,15-22H2,1H3,(H,27,30)(H,28,31)
InChIKeyDTEJQIMQUJSAFG-UHFFFAOYSA-N
MW461.65 g/mol
LogP5.24
Rot. Bonds15

About 6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate

6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate (PubChem CID 2729115) has the molecular formula C26H43N3O4 and a molecular weight of 461.65 g/mol. Its IUPAC name is 6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate.

Molecular Properties

Compound Name6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate
PubChem CID2729115
Molecular FormulaC26H43N3O4
Molecular Weight461.65 g/mol
Exact Mass461.33
IUPAC Name6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate
SMILESCCCCCCNC(=O)OCCCCCCNC(=O)OC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C26H43N3O4/c1-2-3-4-10-17-27-25(30)32-21-12-6-5-11-18-28-26(31)33-24-15-19-29(20-16-24)22-23-13-8-7-9-14-23/h7-9,13-14,24H,2-6,10-12,15-22H2,1H3,(H,27,30)(H,28,31)
InChIKeyDTEJQIMQUJSAFG-UHFFFAOYSA-N
XLogP5.24
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.65
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate?
The IUPAC name of 6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate (CID 2729115) is 6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate.
What is the SMILES notation for 6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate?
The canonical SMILES for 6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate is CCCCCCNC(=O)OCCCCCCNC(=O)OC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate?
The InChIKey is DTEJQIMQUJSAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N3O4/c1-2-3-4-10-17-27-25(30)32-21-12-6-5-11-18-28-26(31)33-24-15-19-29(20-16-24)22-23-13-8-7-9-14-23/h7-9,13-14,24H,2-6,10-12,15-22H2,1H3,(H,27,30)(H,28,31).
What are the key properties of 6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate?
6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate has a molecular weight of 461.65 g/mol, XLogP of 5.24, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzylpiperidin-4-yl)oxycarbonylamino]hexyl N-hexylcarbamate is sourced from PubChem (CID 2729115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).