2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide

C20H20BrN3O2 — CID 67693712

IUPAC2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide
SMILESO=C(NCCCCOc1ccc(-n2ccnc2)cc1)c1ccccc1Br
InChIInChI=1S/C20H20BrN3O2/c21-19-6-2-1-5-18(19)20(25)23-11-3-4-14-26-17-9-7-16(8-10-17)24-13-12-22-15-24/h1-2,5-10,12-13,15H,3-4,11,14H2,(H,23,25)
InChIKeyDDJRFTHHGLSBAQ-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.22
Rot. Bonds8

About 2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide

2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide (PubChem CID 67693712) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide
PubChem CID67693712
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide
SMILESO=C(NCCCCOc1ccc(-n2ccnc2)cc1)c1ccccc1Br
InChIInChI=1S/C20H20BrN3O2/c21-19-6-2-1-5-18(19)20(25)23-11-3-4-14-26-17-9-7-16(8-10-17)24-13-12-22-15-24/h1-2,5-10,12-13,15H,3-4,11,14H2,(H,23,25)
InChIKeyDDJRFTHHGLSBAQ-UHFFFAOYSA-N
XLogP4.22
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(4-imidazol-1-ylphenyl)benzamide
CID 37239314
N-[4-(4-imidazol-1-ylphenoxy)butyl]-1-phenylmethanesulfonamide
CID 57242122
4-(4-imidazol-1-ylphenoxy)butan-1-ol
CID 91307784
methyl 2-[[4-[2-(4-imidazol-1-ylphenoxy)ethyl]phenoxy]methyl]benzoate
CID 68869830
2-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100328
2-(4-bromophenoxy)-N-[(4-imidazol-1-ylphenyl)methyl]acetamide
CID 52770659
1-(4-hex-5-enoxyphenyl)imidazole
CID 86214589
2-bromo-N-[2-(3-bromophenoxy)ethyl]benzamide
CID 113099636
N-[4-(4-chlorophenoxy)butyl]-2-fluorobenzamide
CID 17459278
1-[2-(4-imidazol-1-ylphenoxy)ethylamino]-3-phenoxypropan-2-ol
CID 14739905
4-imidazol-1-yl-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 44589177
2-bromo-N-[2-(1-phenylpyrazol-3-yl)ethyl]benzamide
CID 51132204

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide?
The IUPAC name of 2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide (CID 67693712) is 2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide.
What is the SMILES notation for 2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide?
The canonical SMILES for 2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide is O=C(NCCCCOc1ccc(-n2ccnc2)cc1)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide?
The InChIKey is DDJRFTHHGLSBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c21-19-6-2-1-5-18(19)20(25)23-11-3-4-14-26-17-9-7-16(8-10-17)24-13-12-22-15-24/h1-2,5-10,12-13,15H,3-4,11,14H2,(H,23,25).
What are the key properties of 2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide?
2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide has a molecular weight of 414.30 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide is sourced from PubChem (CID 67693712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).