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

C31H63N3O2 — CID 18789460

IUPACoctadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCNCCCN(C)C
InChIInChI=1S/C31H63N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-36-31(35)34-28-20-19-23-30(34)24-26-32-25-22-27-33(2)3/h30,32H,4-29H2,1-3H3
InChIKeyUQLOZFSGQBHTAQ-UHFFFAOYSA-N
MW509.86 g/mol
LogP8.17
Rot. Bonds24

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

octadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate (PubChem CID 18789460) has the molecular formula C31H63N3O2 and a molecular weight of 509.86 g/mol. Its IUPAC name is octadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameoctadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate
PubChem CID18789460
Molecular FormulaC31H63N3O2
Molecular Weight509.86 g/mol
Exact Mass509.49
IUPAC Nameoctadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCNCCCN(C)C
InChIInChI=1S/C31H63N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-36-31(35)34-28-20-19-23-30(34)24-26-32-25-22-27-33(2)3/h30,32H,4-29H2,1-3H3
InChIKeyUQLOZFSGQBHTAQ-UHFFFAOYSA-N
XLogP8.17
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.86
LogP ≤ 58.17
H-Bond Donors ≤ 51
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 octadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate?
The IUPAC name of octadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate (CID 18789460) is octadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for octadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for octadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate is CCCCCCCCCCCCCCCCCCOC(=O)N1CCCCC1CCNCCCN(C)C.
What is the InChIKey of octadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate?
The InChIKey is UQLOZFSGQBHTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29-36-31(35)34-28-20-19-23-30(34)24-26-32-25-22-27-33(2)3/h30,32H,4-29H2,1-3H3.
What are the key properties of octadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate?
octadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate has a molecular weight of 509.86 g/mol, XLogP of 8.17, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-[2-[3-(dimethylamino)propylamino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18789460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).