4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide

C17H21BrN2O — CID 23315542

IUPAC4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide
SMILESO=C(NC1CCCCC1N1CC=CC1)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O/c18-14-9-7-13(8-10-14)17(21)19-15-5-1-2-6-16(15)20-11-3-4-12-20/h3-4,7-10,15-16H,1-2,5-6,11-12H2,(H,19,21)
InChIKeyRQXZOXFXBOLDLY-UHFFFAOYSA-N
MW349.27 g/mol
LogP3.36
Rot. Bonds3

About 4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide

4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide (PubChem CID 23315542) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is 4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide
PubChem CID23315542
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC Name4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide
SMILESO=C(NC1CCCCC1N1CC=CC1)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN2O/c18-14-9-7-13(8-10-14)17(21)19-15-5-1-2-6-16(15)20-11-3-4-12-20/h3-4,7-10,15-16H,1-2,5-6,11-12H2,(H,19,21)
InChIKeyRQXZOXFXBOLDLY-UHFFFAOYSA-N
XLogP3.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide?
The IUPAC name of 4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide (CID 23315542) is 4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide.
What is the SMILES notation for 4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide?
The canonical SMILES for 4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide is O=C(NC1CCCCC1N1CC=CC1)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide?
The InChIKey is RQXZOXFXBOLDLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c18-14-9-7-13(8-10-14)17(21)19-15-5-1-2-6-16(15)20-11-3-4-12-20/h3-4,7-10,15-16H,1-2,5-6,11-12H2,(H,19,21).
What are the key properties of 4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide?
4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide has a molecular weight of 349.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(2,5-dihydropyrrol-1-yl)cyclohexyl]benzamide is sourced from PubChem (CID 23315542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).