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

C31H61N3O3 — CID 70104121

IUPAC2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN1CCCCC1C(=O)NCCCN(C)C
InChIInChI=1S/C31H61N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(35)37-28-27-34-26-20-19-22-29(34)31(36)32-24-21-25-33(2)3/h29H,4-28H2,1-3H3,(H,32,36)
InChIKeyLYGWTXVLFGXCGI-UHFFFAOYSA-N
MW523.85 g/mol
LogP6.71
Rot. Bonds24

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

2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate (PubChem CID 70104121) has the molecular formula C31H61N3O3 and a molecular weight of 523.85 g/mol. Its IUPAC name is 2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate.

Molecular Properties

Compound Name2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate
PubChem CID70104121
Molecular FormulaC31H61N3O3
Molecular Weight523.85 g/mol
Exact Mass523.47
IUPAC Name2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OCCN1CCCCC1C(=O)NCCCN(C)C
InChIInChI=1S/C31H61N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(35)37-28-27-34-26-20-19-22-29(34)31(36)32-24-21-25-33(2)3/h29H,4-28H2,1-3H3,(H,32,36)
InChIKeyLYGWTXVLFGXCGI-UHFFFAOYSA-N
XLogP6.71
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.85
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate
CID 54504435
undecyl 6-[3-[3-(dimethylamino)propylamino]pyrrolidin-1-yl]hexanoate
CID 171562701
(2S)-N-(3-aminopropyl)-1-undecanoylpiperidine-2-carboxamide
CID 69288111
1-[2-(dimethylamino)(213C)ethyl]-N-[3-oxo-3-(3-oxo(313C)butylamino)propyl](2,3,4,5-13C4,115N)azolidine-2-carboxamide
CID 129148319
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
pentadecyl 3-(cyclohexanecarbonylamino)propanoate
CID 91741547
2-piperidin-1-ylethyl hexanoate
CID 59204070
(2R)-N-(3-aminopropyl)-1-nonanoylpiperidine-2-carboxamide;(2S)-N-(3-aminopropyl)-1-nonanoylpiperidine-2-carboxamide;(2R)-1-octanoylpiperidine-2-carboxylic acid;pentane-1,5-diamine
CID 172840576
2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate
CID 18789453
2-[3-(2-hydroxyethyl)-2-tridecylimidazolidin-1-yl]ethyl tetradecanoate
CID 122673108
1-[3-[[amino-(octylamino)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111096953
nonyl 8-[3-acetamidopropyl(methyl)amino]octanoate
CID 129232943

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate?
The IUPAC name of 2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate (CID 70104121) is 2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate.
What is the SMILES notation for 2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate?
The canonical SMILES for 2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OCCN1CCCCC1C(=O)NCCCN(C)C.
What is the InChIKey of 2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate?
The InChIKey is LYGWTXVLFGXCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H61N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(35)37-28-27-34-26-20-19-22-29(34)31(36)32-24-21-25-33(2)3/h29H,4-28H2,1-3H3,(H,32,36).
What are the key properties of 2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate?
2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate has a molecular weight of 523.85 g/mol, XLogP of 6.71, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(dimethylamino)propylcarbamoyl]piperidin-1-yl]ethyl octadecanoate is sourced from PubChem (CID 70104121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).