[6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate

C33H63N3O3 — CID 21266140

IUPAC[6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COC(=O)NCCCN(C)C
InChIInChI=1S/C33H63N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-36(4)32(37)31-25-21-20-24-30(31)29-39-33(38)34-26-23-27-35(2)3/h20-21,30-31H,5-19,22-29H2,1-4H3,(H,34,38)
InChIKeyWYPYYBJRCRRQIZ-UHFFFAOYSA-N
MW549.89 g/mol
LogP7.97
Rot. Bonds24

About [6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate

[6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 21266140) has the molecular formula C33H63N3O3 and a molecular weight of 549.89 g/mol. Its IUPAC name is [6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID21266140
Molecular FormulaC33H63N3O3
Molecular Weight549.89 g/mol
Exact Mass549.49
IUPAC Name[6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COC(=O)NCCCN(C)C
InChIInChI=1S/C33H63N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-36(4)32(37)31-25-21-20-24-30(31)29-39-33(38)34-26-23-27-35(2)3/h20-21,30-31H,5-19,22-29H2,1-4H3,(H,34,38)
InChIKeyWYPYYBJRCRRQIZ-UHFFFAOYSA-N
XLogP7.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.89
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate 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 [6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (CID 21266140) is [6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCN(C)C(=O)C1CC=CCC1COC(=O)NCCCN(C)C.
What is the InChIKey of [6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is WYPYYBJRCRRQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-28-36(4)32(37)31-25-21-20-24-30(31)29-39-33(38)34-26-23-27-35(2)3/h20-21,30-31H,5-19,22-29H2,1-4H3,(H,34,38).
What are the key properties of [6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
[6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 549.89 g/mol, XLogP of 7.97, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[methyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 21266140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).