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

C31H63N3O2 — CID 18789402

IUPAC2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCC1CCCCN1CCCN(C)C
InChIInChI=1S/C31H63N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-32-31(35)36-29-24-30-23-19-21-27-34(30)28-22-26-33(2)3/h30H,4-29H2,1-3H3,(H,32,35)
InChIKeyFGIRHDSYWPJEIE-UHFFFAOYSA-N
MW509.86 g/mol
LogP8.17
Rot. Bonds24

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

2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate (PubChem CID 18789402) has the molecular formula C31H63N3O2 and a molecular weight of 509.86 g/mol. Its IUPAC name is 2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate.

Molecular Properties

Compound Name2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate
PubChem CID18789402
Molecular FormulaC31H63N3O2
Molecular Weight509.86 g/mol
Exact Mass509.49
IUPAC Name2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCC1CCCCN1CCCN(C)C
InChIInChI=1S/C31H63N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-32-31(35)36-29-24-30-23-19-21-27-34(30)28-22-26-33(2)3/h30H,4-29H2,1-3H3,(H,32,35)
InChIKeyFGIRHDSYWPJEIE-UHFFFAOYSA-N
XLogP8.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 58.17
H-Bond Donors ≤ 51
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)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate?
The IUPAC name of 2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate (CID 18789402) is 2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate.
What is the SMILES notation for 2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate?
The canonical SMILES for 2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCCC1CCCCN1CCCN(C)C.
What is the InChIKey of 2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate?
The InChIKey is FGIRHDSYWPJEIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-25-32-31(35)36-29-24-30-23-19-21-27-34(30)28-22-26-33(2)3/h30H,4-29H2,1-3H3,(H,32,35).
What are the key properties of 2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate?
2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate has a molecular weight of 509.86 g/mol, XLogP of 8.17, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(dimethylamino)propyl]piperidin-2-yl]ethyl N-octadecylcarbamate is sourced from PubChem (CID 18789402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).