N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide

C17H21BrN2O2 — CID 2174277

IUPACN'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
SMILESCc1cc(NC(=O)C(=O)NCCC2=CCCCC2)ccc1Br
InChIInChI=1S/C17H21BrN2O2/c1-12-11-14(7-8-15(12)18)20-17(22)16(21)19-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyICPCXGOMHNEZOB-UHFFFAOYSA-N
MW365.27 g/mol
LogP3.70
Rot. Bonds4

About N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide

N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide (PubChem CID 2174277) has the molecular formula C17H21BrN2O2 and a molecular weight of 365.27 g/mol. Its IUPAC name is N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
PubChem CID2174277
Molecular FormulaC17H21BrN2O2
Molecular Weight365.27 g/mol
Exact Mass364.08
IUPAC NameN'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
SMILESCc1cc(NC(=O)C(=O)NCCC2=CCCCC2)ccc1Br
InChIInChI=1S/C17H21BrN2O2/c1-12-11-14(7-8-15(12)18)20-17(22)16(21)19-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyICPCXGOMHNEZOB-UHFFFAOYSA-N
XLogP3.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.27
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide?
The IUPAC name of N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide (CID 2174277) is N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide is Cc1cc(NC(=O)C(=O)NCCC2=CCCCC2)ccc1Br.
What is the InChIKey of N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide?
The InChIKey is ICPCXGOMHNEZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O2/c1-12-11-14(7-8-15(12)18)20-17(22)16(21)19-10-9-13-5-3-2-4-6-13/h5,7-8,11H,2-4,6,9-10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide?
N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide has a molecular weight of 365.27 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-bromo-3-methylphenyl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide is sourced from PubChem (CID 2174277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).