N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide

C22H23BrF2N4O2 — CID 47086764

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)C(C(C)C)n1cnc2cc(F)c(F)cc21
InChIInChI=1S/C22H23BrF2N4O2/c1-12(2)21(29-11-26-18-8-15(24)16(25)9-19(18)29)22(31)28(4)10-20(30)27-17-6-5-14(23)7-13(17)3/h5-9,11-12,21H,10H2,1-4H3,(H,27,30)
InChIKeyDTZRYVULRFQXRU-UHFFFAOYSA-N
MW493.35 g/mol
LogP4.68
Rot. Bonds6

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide (PubChem CID 47086764) has the molecular formula C22H23BrF2N4O2 and a molecular weight of 493.35 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide
PubChem CID47086764
Molecular FormulaC22H23BrF2N4O2
Molecular Weight493.35 g/mol
Exact Mass492.10
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)C(C(C)C)n1cnc2cc(F)c(F)cc21
InChIInChI=1S/C22H23BrF2N4O2/c1-12(2)21(29-11-26-18-8-15(24)16(25)9-19(18)29)22(31)28(4)10-20(30)27-17-6-5-14(23)7-13(17)3/h5-9,11-12,21H,10H2,1-4H3,(H,27,30)
InChIKeyDTZRYVULRFQXRU-UHFFFAOYSA-N
XLogP4.68
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2-dimethyl-3-(methylamino)propanamide;hydrochloride
CID 119684867
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-fluoro-N-methylbenzamide
CID 8698305
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(4-chlorophenoxy)-N-methylpropanamide
CID 55332635
2-(benzimidazol-1-yl)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]propanamide
CID 46605183
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,2,3-trimethylbenzamide
CID 26904815
N-(4-bromo-2-methylphenyl)-2-[[2-(2-fluoroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9303478
5-bromo-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-chloro-N-methylbenzamide
CID 26904812
(2R)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-pyridin-3-yloxypropanamide
CID 95771070
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-fluoro-N,3-dimethyl-1-benzothiophene-2-carboxamide
CID 24543825
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,3-dimethylthiophene-2-carboxamide
CID 27761650
(2S)-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 95776819

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide (CID 47086764) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)C(C(C)C)n1cnc2cc(F)c(F)cc21.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide?
The InChIKey is DTZRYVULRFQXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrF2N4O2/c1-12(2)21(29-11-26-18-8-15(24)16(25)9-19(18)29)22(31)28(4)10-20(30)27-17-6-5-14(23)7-13(17)3/h5-9,11-12,21H,10H2,1-4H3,(H,27,30).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide has a molecular weight of 493.35 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(5,6-difluorobenzimidazol-1-yl)-N,3-dimethylbutanamide is sourced from PubChem (CID 47086764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).