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

C31H58ClNO2 — CID 21266157

IUPAC6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COCCCCCl
InChIInChI=1S/C31H58ClNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-33(2)31(34)30-24-19-18-23-29(30)28-35-27-22-20-25-32/h18-19,29-30H,3-17,20-28H2,1-2H3
InChIKeySPPWMKMONFGFIO-UHFFFAOYSA-N
MW512.26 g/mol
LogP9.32
Rot. Bonds24

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

6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide (PubChem CID 21266157) has the molecular formula C31H58ClNO2 and a molecular weight of 512.26 g/mol. Its IUPAC name is 6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
PubChem CID21266157
Molecular FormulaC31H58ClNO2
Molecular Weight512.26 g/mol
Exact Mass511.42
IUPAC Name6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COCCCCCl
InChIInChI=1S/C31H58ClNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-33(2)31(34)30-24-19-18-23-29(30)28-35-27-22-20-25-32/h18-19,29-30H,3-17,20-28H2,1-2H3
InChIKeySPPWMKMONFGFIO-UHFFFAOYSA-N
XLogP9.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.26
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[4-(dimethylamino)butoxymethyl]-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide
CID 21266121
N-(3-chloropropyl)-6-(hydroxymethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 21266124
N-[3-(dimethylamino)propyl]-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
CID 21266137
N-(3-chloropropyl)-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
CID 21266162
N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
CID 21266176
N-[6-(4-chlorobutoxymethyl)cyclohex-3-en-1-yl]-N-nonadecan-2-ylformamide
CID 88145807

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
The IUPAC name of 6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide (CID 21266157) is 6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for 6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for 6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide is CCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COCCCCCl.
What is the InChIKey of 6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
The InChIKey is SPPWMKMONFGFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58ClNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26-33(2)31(34)30-24-19-18-23-29(30)28-35-27-22-20-25-32/h18-19,29-30H,3-17,20-28H2,1-2H3.
What are the key properties of 6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide?
6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide has a molecular weight of 512.26 g/mol, XLogP of 9.32, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobutoxymethyl)-N-methyl-N-octadecylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 21266157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).