6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide

C33H64N2O2 — CID 21266121

IUPAC6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COCCCCN(C)C
InChIInChI=1S/C33H64N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-35(4)33(36)32-26-21-20-25-31(32)30-37-29-24-23-27-34(2)3/h20-21,31-32H,5-19,22-30H2,1-4H3
InChIKeyAKOGZYBHYPRRCA-UHFFFAOYSA-N
MW520.89 g/mol
LogP8.65
Rot. Bonds25

About 6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide

6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide (PubChem CID 21266121) has the molecular formula C33H64N2O2 and a molecular weight of 520.89 g/mol. Its IUPAC name is 6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
PubChem CID21266121
Molecular FormulaC33H64N2O2
Molecular Weight520.89 g/mol
Exact Mass520.50
IUPAC Name6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COCCCCN(C)C
InChIInChI=1S/C33H64N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-35(4)33(36)32-26-21-20-25-31(32)30-37-29-24-23-27-34(2)3/h20-21,31-32H,5-19,22-30H2,1-4H3
InChIKeyAKOGZYBHYPRRCA-UHFFFAOYSA-N
XLogP8.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.89
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide (CID 21266121) is 6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide is CCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COCCCCN(C)C.
What is the InChIKey of 6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
The InChIKey is AKOGZYBHYPRRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H64N2O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-35(4)33(36)32-26-21-20-25-31(32)30-37-29-24-23-27-34(2)3/h20-21,31-32H,5-19,22-30H2,1-4H3.
What are the key properties of 6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide has a molecular weight of 520.89 g/mol, XLogP of 8.65, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 21266121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).