2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate

C31H63N3O2 — CID 15897850

IUPAC2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN1CCCCC1CCOC(=O)NCCCN(C)C
InChIInChI=1S/C31H63N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-34-28-21-19-23-30(34)24-29-36-31(35)32-25-22-26-33(2)3/h30H,4-29H2,1-3H3,(H,32,35)
InChIKeyCVLAIHAOYARRPV-UHFFFAOYSA-N
MW509.86 g/mol
LogP8.17
Rot. Bonds24

About 2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate

2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 15897850) has the molecular formula C31H63N3O2 and a molecular weight of 509.86 g/mol. Its IUPAC name is 2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID15897850
Molecular FormulaC31H63N3O2
Molecular Weight509.86 g/mol
Exact Mass509.49
IUPAC Name2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN1CCCCC1CCOC(=O)NCCCN(C)C
InChIInChI=1S/C31H63N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-34-28-21-19-23-30(34)24-29-36-31(35)32-25-22-26-33(2)3/h30H,4-29H2,1-3H3,(H,32,35)
InChIKeyCVLAIHAOYARRPV-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 2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of 2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate (CID 15897850) is 2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for 2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for 2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCN1CCCCC1CCOC(=O)NCCCN(C)C.
What is the InChIKey of 2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is CVLAIHAOYARRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63N3O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-27-34-28-21-19-23-30(34)24-29-36-31(35)32-25-22-26-33(2)3/h30H,4-29H2,1-3H3,(H,32,35).
What are the key properties of 2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate?
2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate 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 2-(1-octadecylpiperidin-2-yl)ethyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 15897850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).