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

C33H62N4O4 — CID 21266152

IUPAC[2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(C(N)=O)C1COC(=O)NCCCN(C)C
InChIInChI=1S/C33H62N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-32(39)29-23-20-22-28(31(34)38)30(29)27-41-33(40)36-25-21-26-37(2)3/h20,22,28-30H,4-19,21,23-27H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40)
InChIKeySQOZBIIQCITIKS-UHFFFAOYSA-N
MW578.88 g/mol
LogP6.34
Rot. Bonds25

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

[2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (PubChem CID 21266152) has the molecular formula C33H62N4O4 and a molecular weight of 578.88 g/mol. Its IUPAC name is [2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Name[2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
PubChem CID21266152
Molecular FormulaC33H62N4O4
Molecular Weight578.88 g/mol
Exact Mass578.48
IUPAC Name[2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(C(N)=O)C1COC(=O)NCCCN(C)C
InChIInChI=1S/C33H62N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-32(39)29-23-20-22-28(31(34)38)30(29)27-41-33(40)36-25-21-26-37(2)3/h20,22,28-30H,4-19,21,23-27H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40)
InChIKeySQOZBIIQCITIKS-UHFFFAOYSA-N
XLogP6.34
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.88
LogP ≤ 56.34
H-Bond Donors ≤ 53
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-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of [2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate (CID 21266152) is [2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for [2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for [2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is CCCCCCCCCCCCCCCCCCNC(=O)C1CC=CC(C(N)=O)C1COC(=O)NCCCN(C)C.
What is the InChIKey of [2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is SQOZBIIQCITIKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N4O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-35-32(39)29-23-20-22-28(31(34)38)30(29)27-41-33(40)36-25-21-26-37(2)3/h20,22,28-30H,4-19,21,23-27H2,1-3H3,(H2,34,38)(H,35,39)(H,36,40).
What are the key properties of [2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate?
[2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 578.88 g/mol, XLogP of 6.34, 25 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-carbamoyl-6-(octadecylcarbamoyl)cyclohex-3-en-1-yl]methyl N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 21266152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).