N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide

C21H25BrN2O3 — CID 54777517

IUPACN-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide
SMILESCC(=O)Nc1cc(NC(=O)c2ccc(OCCC(C)C)c(Br)c2)ccc1C
InChIInChI=1S/C21H25BrN2O3/c1-13(2)9-10-27-20-8-6-16(11-18(20)22)21(26)24-17-7-5-14(3)19(12-17)23-15(4)25/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyBWQYGHBGBGDROW-UHFFFAOYSA-N
MW433.35 g/mol
LogP5.39
Rot. Bonds7

About N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide

N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide (PubChem CID 54777517) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide
PubChem CID54777517
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC NameN-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide
SMILESCC(=O)Nc1cc(NC(=O)c2ccc(OCCC(C)C)c(Br)c2)ccc1C
InChIInChI=1S/C21H25BrN2O3/c1-13(2)9-10-27-20-8-6-16(11-18(20)22)21(26)24-17-7-5-14(3)19(12-17)23-15(4)25/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyBWQYGHBGBGDROW-UHFFFAOYSA-N
XLogP5.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-bromo-4-(3-methylbutoxy)-N-[3-(3-methylbutoxy)phenyl]benzamide
CID 17097335
3-bromo-4-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
CID 17339336
3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
CID 17339373
3-bromo-N-[3-[(3-bromo-4-methoxybenzoyl)amino]-4-methylphenyl]-4-methoxybenzamide
CID 4941361
3-bromo-N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 17339735
N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 46761930
3-bromo-N-[4-(3-methylbutoxy)phenyl]-4-prop-2-enoxybenzamide
CID 17067243
3-bromo-4-(3-methylbutoxy)-N-[4-(morpholine-4-carbonyl)phenyl]benzamide
CID 17194786
3-bromo-N-(2,5-dimethylphenyl)-4-propoxybenzamide
CID 17342692

Frequently Asked Questions

What is the IUPAC name of N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide (CID 54777517) is N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide is CC(=O)Nc1cc(NC(=O)c2ccc(OCCC(C)C)c(Br)c2)ccc1C.
What is the InChIKey of N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide?
The InChIKey is BWQYGHBGBGDROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-13(2)9-10-27-20-8-6-16(11-18(20)22)21(26)24-17-7-5-14(3)19(12-17)23-15(4)25/h5-8,11-13H,9-10H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide?
N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide has a molecular weight of 433.35 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetamido-4-methylphenyl)-3-bromo-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 54777517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).