N-(4-bromophenyl)-N',N'-dioctyloxamide

C24H39BrN2O2 — CID 163361775

IUPACN-(4-bromophenyl)-N',N'-dioctyloxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H39BrN2O2/c1-3-5-7-9-11-13-19-27(20-14-12-10-8-6-4-2)24(29)23(28)26-22-17-15-21(25)16-18-22/h15-18H,3-14,19-20H2,1-2H3,(H,26,28)
InChIKeyFQDSFYQBOFOEAT-UHFFFAOYSA-N
MW467.49 g/mol
LogP6.94
Rot. Bonds15

About N-(4-bromophenyl)-N',N'-dioctyloxamide

N-(4-bromophenyl)-N',N'-dioctyloxamide (PubChem CID 163361775) has the molecular formula C24H39BrN2O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-(4-bromophenyl)-N',N'-dioctyloxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-N',N'-dioctyloxamide
PubChem CID163361775
Molecular FormulaC24H39BrN2O2
Molecular Weight467.49 g/mol
Exact Mass466.22
IUPAC NameN-(4-bromophenyl)-N',N'-dioctyloxamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C24H39BrN2O2/c1-3-5-7-9-11-13-19-27(20-14-12-10-8-6-4-2)24(29)23(28)26-22-17-15-21(25)16-18-22/h15-18H,3-14,19-20H2,1-2H3,(H,26,28)
InChIKeyFQDSFYQBOFOEAT-UHFFFAOYSA-N
XLogP6.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-butyl-N-(4-iodophenyl)-N'-propyloxamide
CID 108521621
N'-butyl-N-[4-(diethylamino)phenyl]-N'-propyloxamide
CID 108521591
N'-butyl-N-(4-cyanophenyl)-N'-propyloxamide
CID 108519413
N-(4-iodophenyl)-N',N'-dipropyloxamide
CID 47335998
4-bromo-N,N-dipentylbenzamide
CID 4599077
N-(4-chloro-3-fluorophenyl)-N'-(2-hydroxyethyl)-N'-pentyloxamide
CID 111121347
N-(3-bromophenyl)-N',N'-dipropyloxamide
CID 47335979
N'-butyl-N-(3-methylphenyl)-N'-propyloxamide
CID 108515660
N-(3-fluorophenyl)-N'-(2-hydroxyethyl)-N'-pentyloxamide
CID 111121343
N-(4-carbamoylphenyl)-N',N'-dipropyloxamide
CID 108528696
N',N'-dibutyl-N-(1H-indazol-6-yl)oxamide
CID 108524558
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N',N'-dioctyloxamide?
The IUPAC name of N-(4-bromophenyl)-N',N'-dioctyloxamide (CID 163361775) is N-(4-bromophenyl)-N',N'-dioctyloxamide.
What is the SMILES notation for N-(4-bromophenyl)-N',N'-dioctyloxamide?
The canonical SMILES for N-(4-bromophenyl)-N',N'-dioctyloxamide is CCCCCCCCN(CCCCCCCC)C(=O)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-N',N'-dioctyloxamide?
The InChIKey is FQDSFYQBOFOEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BrN2O2/c1-3-5-7-9-11-13-19-27(20-14-12-10-8-6-4-2)24(29)23(28)26-22-17-15-21(25)16-18-22/h15-18H,3-14,19-20H2,1-2H3,(H,26,28).
What are the key properties of N-(4-bromophenyl)-N',N'-dioctyloxamide?
N-(4-bromophenyl)-N',N'-dioctyloxamide has a molecular weight of 467.49 g/mol, XLogP of 6.94, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N',N'-dioctyloxamide is sourced from PubChem (CID 163361775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).