N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide

C35H66N2O3 — CID 21266131

IUPACN-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COCCCCN1CCOCC1
InChIInChI=1S/C35H66N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36(2)35(38)34-24-19-18-23-33(34)32-40-29-22-21-26-37-27-30-39-31-28-37/h18-19,33-34H,3-17,20-32H2,1-2H3
InChIKeyCVMJQUNDQOTCGC-UHFFFAOYSA-N
MW562.92 g/mol
LogP8.42
Rot. Bonds25

About N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide

N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide (PubChem CID 21266131) has the molecular formula C35H66N2O3 and a molecular weight of 562.92 g/mol. Its IUPAC name is N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide
PubChem CID21266131
Molecular FormulaC35H66N2O3
Molecular Weight562.92 g/mol
Exact Mass562.51
IUPAC NameN-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COCCCCN1CCOCC1
InChIInChI=1S/C35H66N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36(2)35(38)34-24-19-18-23-33(34)32-40-29-22-21-26-37-27-30-39-31-28-37/h18-19,33-34H,3-17,20-32H2,1-2H3
InChIKeyCVMJQUNDQOTCGC-UHFFFAOYSA-N
XLogP8.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide?
The IUPAC name of N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide (CID 21266131) is N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide is CCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COCCCCN1CCOCC1.
What is the InChIKey of N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide?
The InChIKey is CVMJQUNDQOTCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H66N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-25-36(2)35(38)34-24-19-18-23-33(34)32-40-29-22-21-26-37-27-30-39-31-28-37/h18-19,33-34H,3-17,20-32H2,1-2H3.
What are the key properties of N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide?
N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide has a molecular weight of 562.92 g/mol, XLogP of 8.42, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-(4-morpholin-4-ylbutoxymethyl)-N-octadecylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 21266131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).