[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate

C32H61N3O3 — CID 21266128

IUPAC[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC=CCC1C(=O)NCCCN(C)C
InChIInChI=1S/C32H61N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-34-32(37)38-28-29-23-19-20-24-30(29)31(36)33-26-22-27-35(2)3/h19-20,29-30H,4-18,21-28H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyKTPHOBKSXBQYEO-UHFFFAOYSA-N
MW535.86 g/mol
LogP7.62
Rot. Bonds24

About [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate

[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate (PubChem CID 21266128) has the molecular formula C32H61N3O3 and a molecular weight of 535.86 g/mol. Its IUPAC name is [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate
PubChem CID21266128
Molecular FormulaC32H61N3O3
Molecular Weight535.86 g/mol
Exact Mass535.47
IUPAC Name[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1CC=CCC1C(=O)NCCCN(C)C
InChIInChI=1S/C32H61N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-34-32(37)38-28-29-23-19-20-24-30(29)31(36)33-26-22-27-35(2)3/h19-20,29-30H,4-18,21-28H2,1-3H3,(H,33,36)(H,34,37)
InChIKeyKTPHOBKSXBQYEO-UHFFFAOYSA-N
XLogP7.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.86
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 9850019
CID 9850019
CID 9851050
CID 9851050
CID 9851051
CID 9851051
CID 9959900
CID 9959900
CID 9960574
CID 9960574
CID 21266120
CID 21266120
CID 21266121
CID 21266121
CID 21266122
CID 21266122
CID 21266127
CID 21266127
CID 21266132
CID 21266132
CID 21266133
CID 21266133
CID 21266134
CID 21266134

Frequently Asked Questions

What is the IUPAC name of [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
The IUPAC name of [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate (CID 21266128) is [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate.
What is the SMILES notation for [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
The canonical SMILES for [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC1CC=CCC1C(=O)NCCCN(C)C.
What is the InChIKey of [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
The InChIKey is KTPHOBKSXBQYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61N3O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-34-32(37)38-28-29-23-19-20-24-30(29)31(36)33-26-22-27-35(2)3/h19-20,29-30H,4-18,21-28H2,1-3H3,(H,33,36)(H,34,37).
What are the key properties of [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate?
[6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate has a molecular weight of 535.86 g/mol, XLogP of 7.62, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(dimethylamino)propylcarbamoyl]cyclohex-3-en-1-yl]methyl N-octadecylcarbamate is sourced from PubChem (CID 21266128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).