octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate

C32H63N3O4 — CID 15897849

IUPACoctadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCOC(=O)NCCCN(C)C
InChIInChI=1S/C32H63N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-39-32(37)35-27-20-19-23-30(35)24-29-38-31(36)33-25-22-26-34(2)3/h30H,4-29H2,1-3H3,(H,33,36)
InChIKeyDARZMNYFMPJJPT-UHFFFAOYSA-N
MW553.87 g/mol
LogP8.31
Rot. Bonds24

About octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate

octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate (PubChem CID 15897849) has the molecular formula C32H63N3O4 and a molecular weight of 553.87 g/mol. Its IUPAC name is octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameoctadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate
PubChem CID15897849
Molecular FormulaC32H63N3O4
Molecular Weight553.87 g/mol
Exact Mass553.48
IUPAC Nameoctadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCOC(=O)NCCCN(C)C
InChIInChI=1S/C32H63N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-39-32(37)35-27-20-19-23-30(35)24-29-38-31(36)33-25-22-26-34(2)3/h30H,4-29H2,1-3H3,(H,33,36)
InChIKeyDARZMNYFMPJJPT-UHFFFAOYSA-N
XLogP8.31
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.87
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate?
The IUPAC name of octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate (CID 15897849) is octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate?
The canonical SMILES for octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCOC(=O)NCCCN(C)C.
What is the InChIKey of octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate?
The InChIKey is DARZMNYFMPJJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H63N3O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28-39-32(37)35-27-20-19-23-30(35)24-29-38-31(36)33-25-22-26-34(2)3/h30H,4-29H2,1-3H3,(H,33,36).
What are the key properties of octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate?
octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate has a molecular weight of 553.87 g/mol, XLogP of 8.31, 24 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[2-[3-(dimethylamino)propylcarbamoyloxy]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 15897849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).