N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide

C30H56ClNO2 — CID 21266176

IUPACN-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCOCC1CC=CCC1C(=O)N(C)CCCCl
InChIInChI=1S/C30H56ClNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-34-27-28-22-18-19-23-29(28)30(33)32(2)25-21-24-31/h18-19,28-29H,3-17,20-27H2,1-2H3
InChIKeyYPQGBZKMINUDMS-UHFFFAOYSA-N
MW498.24 g/mol
LogP8.93
Rot. Bonds23

About N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide

N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide (PubChem CID 21266176) has the molecular formula C30H56ClNO2 and a molecular weight of 498.24 g/mol. Its IUPAC name is N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
PubChem CID21266176
Molecular FormulaC30H56ClNO2
Molecular Weight498.24 g/mol
Exact Mass497.40
IUPAC NameN-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide
SMILESCCCCCCCCCCCCCCCCCCOCC1CC=CCC1C(=O)N(C)CCCCl
InChIInChI=1S/C30H56ClNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-34-27-28-22-18-19-23-29(28)30(33)32(2)25-21-24-31/h18-19,28-29H,3-17,20-27H2,1-2H3
InChIKeyYPQGBZKMINUDMS-UHFFFAOYSA-N
XLogP8.93
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.24
LogP ≤ 58.93
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 N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide (CID 21266176) is N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide is CCCCCCCCCCCCCCCCCCOCC1CC=CCC1C(=O)N(C)CCCCl.
What is the InChIKey of N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is YPQGBZKMINUDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56ClNO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-34-27-28-22-18-19-23-29(28)30(33)32(2)25-21-24-31/h18-19,28-29H,3-17,20-27H2,1-2H3.
What are the key properties of N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide?
N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 498.24 g/mol, XLogP of 8.93, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)-N-methyl-6-(octadecoxymethyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 21266176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).