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

C34H63N3O4 — CID 21266147

IUPAC[2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(C(C)=O)C1COC(=O)NCCCN(C)C
InChIInChI=1S/C34H63N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35-33(39)31-24-21-23-30(29(2)38)32(31)28-41-34(40)36-26-22-27-37(3)4/h21,23,30-32H,5-20,22,24-28H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyDCEZSUQLSCYZHD-UHFFFAOYSA-N
MW577.90 g/mol
LogP7.44
Rot. Bonds25

About [2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate

[2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 21266147) has the molecular formula C34H63N3O4 and a molecular weight of 577.90 g/mol. Its IUPAC name is [2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID21266147
Molecular FormulaC34H63N3O4
Molecular Weight577.90 g/mol
Exact Mass577.48
IUPAC Name[2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(C(C)=O)C1COC(=O)NCCCN(C)C
InChIInChI=1S/C34H63N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35-33(39)31-24-21-23-30(29(2)38)32(31)28-41-34(40)36-26-22-27-37(3)4/h21,23,30-32H,5-20,22,24-28H2,1-4H3,(H,35,39)(H,36,40)
InChIKeyDCEZSUQLSCYZHD-UHFFFAOYSA-N
XLogP7.44
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.90
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 [2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (CID 21266147) is [2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(C(C)=O)C1COC(=O)NCCCN(C)C.
What is the InChIKey of [2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is DCEZSUQLSCYZHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-35-33(39)31-24-21-23-30(29(2)38)32(31)28-41-34(40)36-26-22-27-37(3)4/h21,23,30-32H,5-20,22,24-28H2,1-4H3,(H,35,39)(H,36,40).
What are the key properties of [2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
[2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 577.90 g/mol, XLogP of 7.44, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 21266147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).