2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate

C31H60N2O3 — CID 54504435

IUPAC2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCCCC1CCOC(=O)CCCN(C)C
InChIInChI=1S/C31H60N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-27-20-19-22-29(33)25-28-36-31(35)24-21-26-32(2)3/h29H,4-28H2,1-3H3
InChIKeyYERWTHKHCIIZSW-UHFFFAOYSA-N
MW508.83 g/mol
LogP7.90
Rot. Bonds23

About 2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate

2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate (PubChem CID 54504435) has the molecular formula C31H60N2O3 and a molecular weight of 508.83 g/mol. Its IUPAC name is 2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate.

Molecular Properties

Compound Name2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate
PubChem CID54504435
Molecular FormulaC31H60N2O3
Molecular Weight508.83 g/mol
Exact Mass508.46
IUPAC Name2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCCCC1CCOC(=O)CCCN(C)C
InChIInChI=1S/C31H60N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-27-20-19-22-29(33)25-28-36-31(35)24-21-26-32(2)3/h29H,4-28H2,1-3H3
InChIKeyYERWTHKHCIIZSW-UHFFFAOYSA-N
XLogP7.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2-aminoethyl)pyrrolidin-1-yl]heptan-1-one
CID 90749675
3-(1-octanoylpiperidin-2-yl)propanoic acid
CID 62216598
1-[(2R)-2-(aminomethyl)piperidin-1-yl]tridecan-1-one
CID 129384436
1-[2-(aminomethyl)piperidin-1-yl]decan-1-one
CID 65428281
2-[1-[3-(dimethylamino)propylcarbamoyl]piperidin-2-yl]ethyl N-octadecylcarbamate
CID 18789453
1-[2-(chloromethyl)piperidin-1-yl]octan-1-one
CID 63395144
1-[2-(methylaminomethyl)piperidin-1-yl]nonan-1-one
CID 65428283
octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate;hydrochloride
CID 18789378
3-(dimethylamino)propyl 2-[2-(octadecylamino)ethyl]piperidine-1-carboxylate
CID 18789477
1-[2-(3-chloropropyl)pyrrolidin-1-yl]hexan-1-one
CID 63395936
1-[2-(3-aminopropyl)pyrrolidin-1-yl]pentan-1-one
CID 63767295
6-oxo-6-(2-propylpiperidin-1-yl)hexanoic acid
CID 83052295

Frequently Asked Questions

What is the IUPAC name of 2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate?
The IUPAC name of 2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate (CID 54504435) is 2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate.
What is the SMILES notation for 2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate?
The canonical SMILES for 2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate is CCCCCCCCCCCCCCCCCC(=O)N1CCCCC1CCOC(=O)CCCN(C)C.
What is the InChIKey of 2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate?
The InChIKey is YERWTHKHCIIZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H60N2O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-27-20-19-22-29(33)25-28-36-31(35)24-21-26-32(2)3/h29H,4-28H2,1-3H3.
What are the key properties of 2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate?
2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate has a molecular weight of 508.83 g/mol, XLogP of 7.90, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-octadecanoylpiperidin-2-yl)ethyl 4-(dimethylamino)butanoate is sourced from PubChem (CID 54504435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).