4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide

C16H18BrN3O2 — CID 11717535

IUPAC4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C16H18BrN3O2/c17-13-6-4-12(5-7-13)14(21)20-16(8-2-1-3-9-16)15(22)19-11-10-18/h4-7H,1-3,8-9,11H2,(H,19,22)(H,20,21)
InChIKeyAGJGTOPQVLECER-UHFFFAOYSA-N
MW364.24 g/mol
LogP2.52
Rot. Bonds4

About 4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide

4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide (PubChem CID 11717535) has the molecular formula C16H18BrN3O2 and a molecular weight of 364.24 g/mol. Its IUPAC name is 4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
PubChem CID11717535
Molecular FormulaC16H18BrN3O2
Molecular Weight364.24 g/mol
Exact Mass363.06
IUPAC Name4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide
SMILESN#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2)CCCCC1
InChIInChI=1S/C16H18BrN3O2/c17-13-6-4-12(5-7-13)14(21)20-16(8-2-1-3-9-16)15(22)19-11-10-18/h4-7H,1-3,8-9,11H2,(H,19,22)(H,20,21)
InChIKeyAGJGTOPQVLECER-UHFFFAOYSA-N
XLogP2.52
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The IUPAC name of 4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide (CID 11717535) is 4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide.
What is the SMILES notation for 4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The canonical SMILES for 4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide is N#CCNC(=O)C1(NC(=O)c2ccc(Br)cc2)CCCCC1.
What is the InChIKey of 4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
The InChIKey is AGJGTOPQVLECER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O2/c17-13-6-4-12(5-7-13)14(21)20-16(8-2-1-3-9-16)15(22)19-11-10-18/h4-7H,1-3,8-9,11H2,(H,19,22)(H,20,21).
What are the key properties of 4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide?
4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide has a molecular weight of 364.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(cyanomethylcarbamoyl)cyclohexyl]benzamide is sourced from PubChem (CID 11717535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).