5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide

C18H21BrN2O3 — CID 87021208

IUPAC5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)CN(C)C(=O)c1ccc(Br)o1
InChIInChI=1S/C18H21BrN2O3/c1-13(8-9-14-6-4-3-5-7-14)20-17(22)12-21(2)18(23)15-10-11-16(19)24-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,20,22)
InChIKeyIQKQYGAQCHJLRL-UHFFFAOYSA-N
MW393.28 g/mol
LogP3.25
Rot. Bonds7

About 5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide

5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide (PubChem CID 87021208) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is 5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide
PubChem CID87021208
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Name5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide
SMILESCC(CCc1ccccc1)NC(=O)CN(C)C(=O)c1ccc(Br)o1
InChIInChI=1S/C18H21BrN2O3/c1-13(8-9-14-6-4-3-5-7-14)20-17(22)12-21(2)18(23)15-10-11-16(19)24-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,20,22)
InChIKeyIQKQYGAQCHJLRL-UHFFFAOYSA-N
XLogP3.25
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[2-[[1-(tert-butylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 86850963
(2S)-2-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]hexanoic acid
CID 120614545
2-[(4-bromophenyl)methyl-methylamino]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 9040145
3-[[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]amino]-2-methylpropanoic acid
CID 119236875
N-[2-[(2-amino-2-phenylethyl)amino]-2-oxoethyl]-5-bromo-N-methylfuran-2-carboxamide
CID 119527431
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 5-bromofuran-2-carboxylate
CID 7716869
2-[methyl(methylsulfonyl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 43906894
N,N'-bis[(2R)-4-phenylbutan-2-yl]hexanediamide
CID 7406180
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
3-oxo-3-(4-phenylbutan-2-ylamino)propanoic acid
CID 55049062
5-bromo-N-(3-hydroxybutyl)-N-methylfuran-2-carboxamide
CID 111695876
2-[methyl-[(4-methylsulfanylphenyl)methyl]amino]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 9199067

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide (CID 87021208) is 5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide is CC(CCc1ccccc1)NC(=O)CN(C)C(=O)c1ccc(Br)o1.
What is the InChIKey of 5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide?
The InChIKey is IQKQYGAQCHJLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-13(8-9-14-6-4-3-5-7-14)20-17(22)12-21(2)18(23)15-10-11-16(19)24-15/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,20,22).
What are the key properties of 5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide?
5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide has a molecular weight of 393.28 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-N-[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl]furan-2-carboxamide is sourced from PubChem (CID 87021208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).