2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate

C36H70N4O3 — CID 18789458

IUPAC2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCCCC1CCOC(=O)NCCCCCN1CCCC1
InChIInChI=1S/C36H70N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-37-35(41)40-32-22-18-25-34(40)26-33-43-36(42)38-28-20-17-21-29-39-30-23-24-31-39/h34H,2-33H2,1H3,(H,37,41)(H,38,42)
InChIKeyRHJRPBHFSZLAKR-UHFFFAOYSA-N
MW606.98 g/mol
LogP9.19
Rot. Bonds26

About 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate

2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate (PubChem CID 18789458) has the molecular formula C36H70N4O3 and a molecular weight of 606.98 g/mol. Its IUPAC name is 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate.

Molecular Properties

Compound Name2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate
PubChem CID18789458
Molecular FormulaC36H70N4O3
Molecular Weight606.98 g/mol
Exact Mass606.54
IUPAC Name2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)N1CCCCC1CCOC(=O)NCCCCCN1CCCC1
InChIInChI=1S/C36H70N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-37-35(41)40-32-22-18-25-34(40)26-33-43-36(42)38-28-20-17-21-29-39-30-23-24-31-39/h34H,2-33H2,1H3,(H,37,41)(H,38,42)
InChIKeyRHJRPBHFSZLAKR-UHFFFAOYSA-N
XLogP9.19
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.98
LogP ≤ 59.19
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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Related Compounds

2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate
CID 18789453
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(2-hydroxypyrrolidin-1-yl)propyl]carbamate
CID 142636015
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl carbamate
CID 18789468
[1-(octadecylcarbamoyl)piperidin-2-yl]methyl N-(2-morpholin-4-ylethyl)carbamate
CID 151563787
3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
2-[2-[dimethylamino(formyl)amino]oxyethyl]-N-octadecylpiperidine-1-carboxamide
CID 57112037
octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride
CID 18789378
2-[[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]piperidine-1-carbonyl]amino]ethyl 2-methylprop-2-enoate
CID 14669980
3-pyrrolidin-1-ylpropyl N-[6-(3-pyrrolidin-1-ylpropoxycarbonylamino)hexyl]carbamate
CID 156847303
(1-octadecanoylpiperidin-2-yl)methyl N-(3-morpholin-4-ylpropyl)carbamate
CID 139843228
2-[4-acetamido-1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate
CID 18789449
2-[1-[(4-butylphenyl)carbamoyl]piperidin-2-yl]ethyl N-[3-(dimethylamino)propyl]carbamate
CID 54170141

Frequently Asked Questions

What is the IUPAC name of 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate?
The IUPAC name of 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate (CID 18789458) is 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate.
What is the SMILES notation for 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate?
The canonical SMILES for 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate is CCCCCCCCCCCCCCCCCCNC(=O)N1CCCCC1CCOC(=O)NCCCCCN1CCCC1.
What is the InChIKey of 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate?
The InChIKey is RHJRPBHFSZLAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27-37-35(41)40-32-22-18-25-34(40)26-33-43-36(42)38-28-20-17-21-29-39-30-23-24-31-39/h34H,2-33H2,1H3,(H,37,41)(H,38,42).
What are the key properties of 2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate?
2-[1-(octadecylcarbamoyl)piperidin-2-yl]ethyl N-(5-pyrrolidin-1-ylpentyl)carbamate has a molecular weight of 606.98 g/mol, XLogP of 9.19, 26 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-(5-pyrrolidin-1-ylpentyl)carbamate is sourced from PubChem (CID 18789458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).