2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide

C33H67N3O2 — CID 18789461

IUPAC2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)N1CCCCC1CCOCCCCN(C)C
InChIInChI=1S/C33H67N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-35(4)33(37)36-29-22-20-25-32(36)26-31-38-30-24-23-27-34(2)3/h32H,5-31H2,1-4H3
InChIKeyIPBKCOJYIAXHRU-UHFFFAOYSA-N
MW537.92 g/mol
LogP8.90
Rot. Bonds25

About 2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide

2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide (PubChem CID 18789461) has the molecular formula C33H67N3O2 and a molecular weight of 537.92 g/mol. Its IUPAC name is 2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide.

Molecular Properties

Compound Name2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide
PubChem CID18789461
Molecular FormulaC33H67N3O2
Molecular Weight537.92 g/mol
Exact Mass537.52
IUPAC Name2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)N1CCCCC1CCOCCCCN(C)C
InChIInChI=1S/C33H67N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-35(4)33(37)36-29-22-20-25-32(36)26-31-38-30-24-23-27-34(2)3/h32H,5-31H2,1-4H3
InChIKeyIPBKCOJYIAXHRU-UHFFFAOYSA-N
XLogP8.90
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.92
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide?
The IUPAC name of 2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide (CID 18789461) is 2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide.
What is the SMILES notation for 2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide?
The canonical SMILES for 2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide is CCCCCCCCCCCCCCCCCCN(C)C(=O)N1CCCCC1CCOCCCCN(C)C.
What is the InChIKey of 2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide?
The InChIKey is IPBKCOJYIAXHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H67N3O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28-35(4)33(37)36-29-22-20-25-32(36)26-31-38-30-24-23-27-34(2)3/h32H,5-31H2,1-4H3.
What are the key properties of 2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide?
2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide has a molecular weight of 537.92 g/mol, XLogP of 8.90, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(dimethylamino)butoxy]ethyl]-N-methyl-N-octadecylpiperidine-1-carboxamide is sourced from PubChem (CID 18789461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).