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

C33H63N3O4 — CID 21266163

IUPAC[4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC(OC)=CCC1COC(=O)NCCCN(C)C
InChIInChI=1S/C33H63N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-32(37)31-27-30(39-4)23-22-29(31)28-40-33(38)35-25-21-26-36(2)3/h23,29,31H,5-22,24-28H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyCLGBYHKTXFVWLU-UHFFFAOYSA-N
MW565.88 g/mol
LogP7.60
Rot. Bonds25

About [4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate

[4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 21266163) has the molecular formula C33H63N3O4 and a molecular weight of 565.88 g/mol. Its IUPAC name is [4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID21266163
Molecular FormulaC33H63N3O4
Molecular Weight565.88 g/mol
Exact Mass565.48
IUPAC Name[4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC(OC)=CCC1COC(=O)NCCCN(C)C
InChIInChI=1S/C33H63N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-32(37)31-27-30(39-4)23-22-29(31)28-40-33(38)35-25-21-26-36(2)3/h23,29,31H,5-22,24-28H2,1-4H3,(H,34,37)(H,35,38)
InChIKeyCLGBYHKTXFVWLU-UHFFFAOYSA-N
XLogP7.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.88
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (CID 21266163) is [4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C1CC(OC)=CCC1COC(=O)NCCCN(C)C.
What is the InChIKey of [4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is CLGBYHKTXFVWLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H63N3O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-34-32(37)31-27-30(39-4)23-22-29(31)28-40-33(38)35-25-21-26-36(2)3/h23,29,31H,5-22,24-28H2,1-4H3,(H,34,37)(H,35,38).
What are the key properties of [4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
[4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 565.88 g/mol, XLogP of 7.60, 25 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 21266163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).