3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide

C21H21BrFN3O — CID 18734225

IUPAC3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1nc2cc(F)ccc2n1CCC)C(=O)c1cccc(Br)c1
InChIInChI=1S/C21H21BrFN3O/c1-3-10-25(21(27)15-6-5-7-16(22)12-15)14-20-24-18-13-17(23)8-9-19(18)26(20)11-4-2/h3,5-9,12-13H,1,4,10-11,14H2,2H3
InChIKeyQQJJZMJINFWSHM-UHFFFAOYSA-N
MW430.32 g/mol
LogP5.18
Rot. Bonds7

About 3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide

3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide (PubChem CID 18734225) has the molecular formula C21H21BrFN3O and a molecular weight of 430.32 g/mol. Its IUPAC name is 3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide
PubChem CID18734225
Molecular FormulaC21H21BrFN3O
Molecular Weight430.32 g/mol
Exact Mass429.09
IUPAC Name3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide
SMILESC=CCN(Cc1nc2cc(F)ccc2n1CCC)C(=O)c1cccc(Br)c1
InChIInChI=1S/C21H21BrFN3O/c1-3-10-25(21(27)15-6-5-7-16(22)12-15)14-20-24-18-13-17(23)8-9-19(18)26(20)11-4-2/h3,5-9,12-13H,1,4,10-11,14H2,2H3
InChIKeyQQJJZMJINFWSHM-UHFFFAOYSA-N
XLogP5.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.32
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-pentylbenzamide
CID 18732852
3-bromo-N-(2-methylpropyl)-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18732892
N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
CID 18733631
3-fluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 18733036
N-[(6-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-pentylbenzamide
CID 18734004
2,5-difluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 18732565
3-bromo-4-fluoro-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide;5-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methoxy-N-prop-2-enylbenzamide;5-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2-methoxy-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propyl-3-(trifluoromethyl)benzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-iodo-N-methylbenzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-iodo-N-prop-2-enylbenzamide;N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-3-methyl-N-propylbenzamide
CID 161160214
3-fluoro-N-[[5-[(3-methylbutylamino)methyl]-1-propylbenzimidazol-2-yl]methyl]-N-propylbenzamide
CID 18733047
3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
CID 18734268
2-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-5-methoxy-N-pentylbenzamide
CID 18732618
3-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-methylbenzamide;3-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide;3-chloro-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-3-fluoro-4-methyl-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-5-fluoro-2-methyl-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-4-methoxy-N-propylbenzamide;N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-N-propylbenzamide
CID 160521253
N-[[5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
CID 18733597

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide (CID 18734225) is 3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide is C=CCN(Cc1nc2cc(F)ccc2n1CCC)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide?
The InChIKey is QQJJZMJINFWSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFN3O/c1-3-10-25(21(27)15-6-5-7-16(22)12-15)14-20-24-18-13-17(23)8-9-19(18)26(20)11-4-2/h3,5-9,12-13H,1,4,10-11,14H2,2H3.
What are the key properties of 3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide?
3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide has a molecular weight of 430.32 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 18734225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).