N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide

C21H25BrN2O3 — CID 46761930

IUPACN-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide
SMILESCC(=O)N(C)c1cccc(NC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1
InChIInChI=1S/C21H25BrN2O3/c1-14(2)10-11-27-20-9-8-16(12-19(20)22)21(26)23-17-6-5-7-18(13-17)24(4)15(3)25/h5-9,12-14H,10-11H2,1-4H3,(H,23,26)
InChIKeySJTNHKIFWNDGKH-UHFFFAOYSA-N
MW433.35 g/mol
LogP5.11
Rot. Bonds7

About N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide

N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide (PubChem CID 46761930) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide
PubChem CID46761930
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC NameN-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide
SMILESCC(=O)N(C)c1cccc(NC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1
InChIInChI=1S/C21H25BrN2O3/c1-14(2)10-11-27-20-9-8-16(12-19(20)22)21(26)23-17-6-5-7-18(13-17)24(4)15(3)25/h5-9,12-14H,10-11H2,1-4H3,(H,23,26)
InChIKeySJTNHKIFWNDGKH-UHFFFAOYSA-N
XLogP5.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-(3-methylbutoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097335
3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
CID 17339373
N-[[3-[acetyl(methyl)amino]phenyl]carbamothioyl]-3-bromo-4-butoxybenzamide
CID 46762195
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
3-bromo-N-(3,4-dichlorophenyl)-4-(3-methylbutoxy)benzamide
CID 17339348
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461
N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide
CID 54777517
3-bromo-4-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
CID 17339336
N-[4-[acetyl(methyl)amino]phenyl]-3-(3-methylbutoxy)benzamide
CID 4981647
3-bromo-N-(3-propan-2-yloxyphenyl)-4-propoxybenzamide
CID 17154780
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17231899
N-[3-[acetyl(methyl)amino]phenyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 46761825

Frequently Asked Questions

What is the IUPAC name of N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide (CID 46761930) is N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide is CC(=O)N(C)c1cccc(NC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1.
What is the InChIKey of N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide?
The InChIKey is SJTNHKIFWNDGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-14(2)10-11-27-20-9-8-16(12-19(20)22)21(26)23-17-6-5-7-18(13-17)24(4)15(3)25/h5-9,12-14H,10-11H2,1-4H3,(H,23,26).
What are the key properties of N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide?
N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide has a molecular weight of 433.35 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 46761930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).