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

C36H65N3O5 — CID 21266182

IUPAC[6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN(C(C)=O)C(=O)C1CC=CCC1COC(=O)N(CCCN(C)C)C(C)=O
InChIInChI=1S/C36H65N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-38(31(2)40)35(42)34-26-22-21-25-33(34)30-44-36(43)39(32(3)41)29-24-27-37(4)5/h21-22,33-34H,6-20,23-30H2,1-5H3
InChIKeyGQPILCKIIIOLQM-UHFFFAOYSA-N
MW619.93 g/mol
LogP8.14
Rot. Bonds24

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

[6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate (PubChem CID 21266182) has the molecular formula C36H65N3O5 and a molecular weight of 619.93 g/mol. Its IUPAC name is [6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate
PubChem CID21266182
Molecular FormulaC36H65N3O5
Molecular Weight619.93 g/mol
Exact Mass619.49
IUPAC Name[6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCN(C(C)=O)C(=O)C1CC=CCC1COC(=O)N(CCCN(C)C)C(C)=O
InChIInChI=1S/C36H65N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-38(31(2)40)35(42)34-26-22-21-25-33(34)30-44-36(43)39(32(3)41)29-24-27-37(4)5/h21-22,33-34H,6-20,23-30H2,1-5H3
InChIKeyGQPILCKIIIOLQM-UHFFFAOYSA-N
XLogP8.14
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.93
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-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

Related Compounds

N-acetyl-N-decylacetamide
CID 57029087
carbonic acid;N,N-dimethyldecan-1-amine
CID 174565539
acetic acid;N,N-dimethyldodecan-1-amine;guanidine
CID 174976714
N,N-dimethyldecan-1-amine;ruthenium
CID 158300226
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
CID 87839414
CID 87839414
N,N-dimethylhexan-1-amine;hexanediamide
CID 174907483
N,N-dimethyloctan-1-amine
CID 161279104
N,N-dimethylnonadecan-1-amine
CID 546994
acetyl(pentyl)carbamic acid
CID 87957714
N,N-dimethyloctadecan-1-amine;propanoic acid
CID 173352619
N,N-dimethyldodecan-1-amine;propanoic acid
CID 21226472

Frequently Asked Questions

What is the IUPAC name of [6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate (CID 21266182) is [6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCN(C(C)=O)C(=O)C1CC=CCC1COC(=O)N(CCCN(C)C)C(C)=O.
What is the InChIKey of [6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is GQPILCKIIIOLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65N3O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-28-38(31(2)40)35(42)34-26-22-21-25-33(34)30-44-36(43)39(32(3)41)29-24-27-37(4)5/h21-22,33-34H,6-20,23-30H2,1-5H3.
What are the key properties of [6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate?
[6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 619.93 g/mol, XLogP of 8.14, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[acetyl(octadecyl)carbamoyl]cyclohex-3-en-1-yl]methyl N-acetyl-N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 21266182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).