2-bromoethyl N-octadecylcarbamate

C21H42BrNO2 — CID 59133738

IUPAC2-bromoethyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCBr
InChIInChI=1S/C21H42BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(24)25-20-18-22/h2-20H2,1H3,(H,23,24)
InChIKeyZVPZIXZBTUPMKB-UHFFFAOYSA-N
MW420.48 g/mol
LogP7.37
Rot. Bonds19

About 2-bromoethyl N-octadecylcarbamate

2-bromoethyl N-octadecylcarbamate (PubChem CID 59133738) has the molecular formula C21H42BrNO2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-bromoethyl N-octadecylcarbamate.

Molecular Properties

Compound Name2-bromoethyl N-octadecylcarbamate
PubChem CID59133738
Molecular FormulaC21H42BrNO2
Molecular Weight420.48 g/mol
Exact Mass419.24
IUPAC Name2-bromoethyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCCBr
InChIInChI=1S/C21H42BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(24)25-20-18-22/h2-20H2,1H3,(H,23,24)
InChIKeyZVPZIXZBTUPMKB-UHFFFAOYSA-N
XLogP7.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

undecyl N-octylcarbamate
CID 168918698
propyl N-octylcarbamate
CID 18951449
propyl N-nonylcarbamate
CID 91709550
37-(octadecylcarbamoyloxy)heptatriacontyl N-octadecylcarbamate
CID 156779925
hexyl N-tetradecylcarbamate
CID 91739120
azane;octyl N-octylcarbamate
CID 175531380
2-hydroxyethyl N-heptylcarbamate
CID 124705283
ethane;2-(heptylamino)ethyl N-butylcarbamate
CID 144831677
2-fluoroethyl N-hexylcarbamate
CID 87287131
octadecyl N-propylcarbamate
CID 175015942
2-(dibutylamino)ethyl N-[6-[2-(dibutylamino)ethoxycarbonylamino]hexyl]carbamate
CID 59782278
7-(butoxycarbonylamino)heptylcarbamic acid
CID 139823149

Frequently Asked Questions

What is the IUPAC name of 2-bromoethyl N-octadecylcarbamate?
The IUPAC name of 2-bromoethyl N-octadecylcarbamate (CID 59133738) is 2-bromoethyl N-octadecylcarbamate.
What is the SMILES notation for 2-bromoethyl N-octadecylcarbamate?
The canonical SMILES for 2-bromoethyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCCBr.
What is the InChIKey of 2-bromoethyl N-octadecylcarbamate?
The InChIKey is ZVPZIXZBTUPMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42BrNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-23-21(24)25-20-18-22/h2-20H2,1H3,(H,23,24).
What are the key properties of 2-bromoethyl N-octadecylcarbamate?
2-bromoethyl N-octadecylcarbamate has a molecular weight of 420.48 g/mol, XLogP of 7.37, 19 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl N-octadecylcarbamate is sourced from PubChem (CID 59133738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).