2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate

C32H64N4O3 — CID 18789453

IUPAC2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCC1CCCCN1C(=O)NCCCN(C)C
InChIInChI=1S/C32H64N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-34-32(38)39-29-24-30-23-19-21-28-36(30)31(37)33-26-22-27-35(2)3/h30H,4-29H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyRJOCYIIFPXCJEL-UHFFFAOYSA-N
MW552.89 g/mol
LogP7.88
Rot. Bonds24

About 2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate

2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate (PubChem CID 18789453) has the molecular formula C32H64N4O3 and a molecular weight of 552.89 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate
PubChem CID18789453
Molecular FormulaC32H64N4O3
Molecular Weight552.89 g/mol
Exact Mass552.50
IUPAC Name2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCC1CCCCN1C(=O)NCCCN(C)C
InChIInChI=1S/C32H64N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-34-32(38)39-29-24-30-23-19-21-28-36(30)31(37)33-26-22-27-35(2)3/h30H,4-29H2,1-3H3,(H,33,37)(H,34,38)
InChIKeyRJOCYIIFPXCJEL-UHFFFAOYSA-N
XLogP7.88
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.89
LogP ≤ 57.88
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate?
The IUPAC name of 2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate (CID 18789453) is 2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate?
The canonical SMILES for 2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCCC1CCCCN1C(=O)NCCCN(C)C.
What is the InChIKey of 2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate?
The InChIKey is RJOCYIIFPXCJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N4O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-34-32(38)39-29-24-30-23-19-21-28-36(30)31(37)33-26-22-27-35(2)3/h30H,4-29H2,1-3H3,(H,33,37)(H,34,38).
What are the key properties of 2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate?
2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate has a molecular weight of 552.89 g/mol, XLogP of 7.88, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate is sourced from PubChem (CID 18789453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).