2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate

C33H64N4O3 — CID 18789377

IUPAC2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCCCC1CCOC(=O)NCCN1CCCC1
InChIInChI=1S/C33H64N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-34-32(38)37-28-19-17-22-31(37)23-30-40-33(39)35-25-29-36-26-20-21-27-36/h31H,2-30H2,1H3,(H,34,38)(H,35,39)
InChIKeyBOEDSPZOYOGTJI-UHFFFAOYSA-N
MW564.90 g/mol
LogP8.02
Rot. Bonds23

About 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate

2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate (PubChem CID 18789377) has the molecular formula C33H64N4O3 and a molecular weight of 564.90 g/mol. Its IUPAC name is 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate.

Molecular Properties

Compound Name2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate
PubChem CID18789377
Molecular FormulaC33H64N4O3
Molecular Weight564.90 g/mol
Exact Mass564.50
IUPAC Name2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCCCC1CCOC(=O)NCCN1CCCC1
InChIInChI=1S/C33H64N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-34-32(38)37-28-19-17-22-31(37)23-30-40-33(39)35-25-29-36-26-20-21-27-36/h31H,2-30H2,1H3,(H,34,38)(H,35,39)
InChIKeyBOEDSPZOYOGTJI-UHFFFAOYSA-N
XLogP8.02
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.90
LogP ≤ 58.02
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-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate?
The IUPAC name of 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate (CID 18789377) is 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate.
What is the SMILES notation for 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate?
The canonical SMILES for 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate is CCCCCCCCCCCCCCCCCCNC(=O)N1CCCCC1CCOC(=O)NCCN1CCCC1.
What is the InChIKey of 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate?
The InChIKey is BOEDSPZOYOGTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-24-34-32(38)37-28-19-17-22-31(37)23-30-40-33(39)35-25-29-36-26-20-21-27-36/h31H,2-30H2,1H3,(H,34,38)(H,35,39).
What are the key properties of 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate?
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate has a molecular weight of 564.90 g/mol, XLogP of 8.02, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(2-pyrrolidin-1-ylethyl)carbamate is sourced from PubChem (CID 18789377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).