3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide

C22H23BrFN3O — CID 18733277

IUPAC3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
SMILESC=CCn1c(CN(CC(C)C)C(=O)c2ccc(F)c(Br)c2)nc2ccccc21
InChIInChI=1S/C22H23BrFN3O/c1-4-11-27-20-8-6-5-7-19(20)25-21(27)14-26(13-15(2)3)22(28)16-9-10-18(24)17(23)12-16/h4-10,12,15H,1,11,13-14H2,2-3H3
InChIKeyNDYAWYYTVQKKQI-UHFFFAOYSA-N
MW444.35 g/mol
LogP5.42
Rot. Bonds7

About 3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide

3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide (PubChem CID 18733277) has the molecular formula C22H23BrFN3O and a molecular weight of 444.35 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
PubChem CID18733277
Molecular FormulaC22H23BrFN3O
Molecular Weight444.35 g/mol
Exact Mass443.10
IUPAC Name3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
SMILESC=CCn1c(CN(CC(C)C)C(=O)c2ccc(F)c(Br)c2)nc2ccccc21
InChIInChI=1S/C22H23BrFN3O/c1-4-11-27-20-8-6-5-7-19(20)25-21(27)14-26(13-15(2)3)22(28)16-9-10-18(24)17(23)12-16/h4-10,12,15H,1,11,13-14H2,2-3H3
InChIKeyNDYAWYYTVQKKQI-UHFFFAOYSA-N
XLogP5.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.35
LogP ≤ 55.42
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-[[1-(cyclopropylmethyl)benzimidazol-2-yl]methyl]-4-fluoro-N-prop-2-enylbenzamide
CID 18734222
3-bromo-N-(2-methylpropyl)-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18732892
3-iodo-N-prop-2-enyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
CID 18734268
N-(2-methylpropyl)-N-[(1-propylbenzimidazol-2-yl)methyl]benzamide
CID 18734629
3-bromo-N-[(6-chloro-1-methylbenzimidazol-2-yl)methyl]-4-fluoro-N-(3-methylbutyl)benzamide
CID 18732827
3-bromo-4-fluoro-N-(3-methylbutyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
CID 18732767
N-[(1-benzylbenzimidazol-2-yl)methyl]-2-fluoro-N-(2-methylpropyl)benzamide
CID 18733309
3,4-difluoro-N-[(4-fluoro-1-propylbenzimidazol-2-yl)methyl]-N-(2-methylpropyl)benzamide
CID 18732740
N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-3-fluoro-N-(2-methylpropyl)benzamide
CID 18733828
3-bromo-N-[(6-chloro-1-ethylbenzimidazol-2-yl)methyl]-4-fluoro-N-propylbenzamide
CID 18732823
4-fluoro-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide
CID 2975742
2-methyl-N-[2-(1-prop-2-enylbenzimidazol-2-yl)ethyl]propanamide
CID 955336

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide?
The IUPAC name of 3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide (CID 18733277) is 3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide.
What is the SMILES notation for 3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide?
The canonical SMILES for 3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide is C=CCn1c(CN(CC(C)C)C(=O)c2ccc(F)c(Br)c2)nc2ccccc21.
What is the InChIKey of 3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide?
The InChIKey is NDYAWYYTVQKKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrFN3O/c1-4-11-27-20-8-6-5-7-19(20)25-21(27)14-26(13-15(2)3)22(28)16-9-10-18(24)17(23)12-16/h4-10,12,15H,1,11,13-14H2,2-3H3.
What are the key properties of 3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide?
3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide has a molecular weight of 444.35 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N-(2-methylpropyl)-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]benzamide is sourced from PubChem (CID 18733277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).