2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide

C18H22BrFN2O3 — CID 78870188

IUPAC2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)C(C)N(C)Cc2ccc(Br)o2)cc1F
InChIInChI=1S/C18H22BrFN2O3/c1-12(21(2)11-14-6-8-17(19)25-14)18(23)22(3)10-13-5-7-16(24-4)15(20)9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyOMUGXUCIEXKHFT-UHFFFAOYSA-N
MW413.29 g/mol
LogP3.67
Rot. Bonds7

About 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide

2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide (PubChem CID 78870188) has the molecular formula C18H22BrFN2O3 and a molecular weight of 413.29 g/mol. Its IUPAC name is 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
PubChem CID78870188
Molecular FormulaC18H22BrFN2O3
Molecular Weight413.29 g/mol
Exact Mass412.08
IUPAC Name2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
SMILESCOc1ccc(CN(C)C(=O)C(C)N(C)Cc2ccc(Br)o2)cc1F
InChIInChI=1S/C18H22BrFN2O3/c1-12(21(2)11-14-6-8-17(19)25-14)18(23)22(3)10-13-5-7-16(24-4)15(20)9-13/h5-9,12H,10-11H2,1-4H3
InChIKeyOMUGXUCIEXKHFT-UHFFFAOYSA-N
XLogP3.67
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795725
(2S)-2-[(2-amino-2-oxoethyl)-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
CID 94453979
N-benzyl-2-[(5-bromofuran-2-yl)methyl-methylamino]-N-methylpropanamide
CID 86984192
3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]butan-2-one
CID 62023874
2-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbutanamide
CID 54939409
N-cyclohexyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 78795729
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60652530
(2S)-N-carbamoyl-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]propanamide
CID 8681047
5-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62964021
4-amino-N-[(3-fluoro-4-methoxyphenyl)methyl]-N,3-dimethylbutanamide
CID 81075378
N-benzyl-2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-N-methylpropanamide
CID 78851363

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide?
The IUPAC name of 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide (CID 78870188) is 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide?
The canonical SMILES for 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide is COc1ccc(CN(C)C(=O)C(C)N(C)Cc2ccc(Br)o2)cc1F.
What is the InChIKey of 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide?
The InChIKey is OMUGXUCIEXKHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrFN2O3/c1-12(21(2)11-14-6-8-17(19)25-14)18(23)22(3)10-13-5-7-16(24-4)15(20)9-13/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide?
2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide has a molecular weight of 413.29 g/mol, XLogP of 3.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromofuran-2-yl)methyl-methylamino]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 78870188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).