N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide

C22H21BrN2O4 — CID 55778335

IUPACN-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
SMILESCC(=O)N(C)Cc1ccccc1NC(=O)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C22H21BrN2O4/c1-15(26)25(2)13-16-5-3-4-6-20(16)24-22(27)21-12-11-19(29-21)14-28-18-9-7-17(23)8-10-18/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyHICXAZCUIWBCOI-UHFFFAOYSA-N
MW457.32 g/mol
LogP4.85
Rot. Bonds7

About N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide

N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide (PubChem CID 55778335) has the molecular formula C22H21BrN2O4 and a molecular weight of 457.32 g/mol. Its IUPAC name is N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
PubChem CID55778335
Molecular FormulaC22H21BrN2O4
Molecular Weight457.32 g/mol
Exact Mass456.07
IUPAC NameN-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
SMILESCC(=O)N(C)Cc1ccccc1NC(=O)c1ccc(COc2ccc(Br)cc2)o1
InChIInChI=1S/C22H21BrN2O4/c1-15(26)25(2)13-16-5-3-4-6-20(16)24-22(27)21-12-11-19(29-21)14-28-18-9-7-17(23)8-10-18/h3-12H,13-14H2,1-2H3,(H,24,27)
InChIKeyHICXAZCUIWBCOI-UHFFFAOYSA-N
XLogP4.85
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.32
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(3-bromophenoxy)methyl]-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]furan-2-carboxamide
CID 55778152
5-[(4-bromophenoxy)methyl]-N-(2,5-dimethylphenyl)furan-2-carboxamide
CID 19413541
N-(4-bromo-2-fluorophenyl)-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 19413479
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-4-phenoxybenzamide
CID 39278128
N-[2-[[4-(cyanomethyl)phenoxy]methyl]phenyl]-5-ethylfuran-2-carboxamide
CID 55899603
N-(2-chlorophenyl)-5-(phenoxymethyl)furan-2-carboxamide
CID 7679417
5-[(4-acetylphenoxy)methyl]-N-(2-ethoxyphenyl)furan-2-carboxamide
CID 35529765
N-[(2-bromophenyl)methyl]-5-[(4-fluorophenoxy)methyl]-N-methylfuran-2-carboxamide
CID 31215377
N-(2-amino-2-methylpropyl)-5-[(4-bromophenoxy)methyl]furan-2-carboxamide;hydrochloride
CID 119628540
N-(2-hydroxyphenyl)-5-[[4-(2-phenylpropan-2-yl)phenoxy]methyl]furan-2-carboxamide
CID 19455386
5-[(4-bromophenoxy)methyl]-N-[[4-(2-methylpropanoylamino)phenyl]methyl]furan-2-carboxamide
CID 55776259
(2R)-2-[[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]amino]-3-methylbutanoic acid
CID 119369410

Frequently Asked Questions

What is the IUPAC name of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide (CID 55778335) is N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide is CC(=O)N(C)Cc1ccccc1NC(=O)c1ccc(COc2ccc(Br)cc2)o1.
What is the InChIKey of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide?
The InChIKey is HICXAZCUIWBCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O4/c1-15(26)25(2)13-16-5-3-4-6-20(16)24-22(27)21-12-11-19(29-21)14-28-18-9-7-17(23)8-10-18/h3-12H,13-14H2,1-2H3,(H,24,27).
What are the key properties of N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide?
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide has a molecular weight of 457.32 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[acetyl(methyl)amino]methyl]phenyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide is sourced from PubChem (CID 55778335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).