3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide

C19H22BrNO3 — CID 17339373

IUPAC3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1
InChIInChI=1S/C19H22BrNO3/c1-13(2)9-10-24-18-8-7-14(11-17(18)20)19(22)21-15-5-4-6-16(12-15)23-3/h4-8,11-13H,9-10H2,1-3H3,(H,21,22)
InChIKeyKKJFAAGHNYHMKA-UHFFFAOYSA-N
MW392.29 g/mol
LogP5.13
Rot. Bonds7

About 3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide

3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide (PubChem CID 17339373) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is 3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound Name3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
PubChem CID17339373
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Name3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide
SMILESCOc1cccc(NC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1
InChIInChI=1S/C19H22BrNO3/c1-13(2)9-10-24-18-8-7-14(11-17(18)20)19(22)21-15-5-4-6-16(12-15)23-3/h4-8,11-13H,9-10H2,1-3H3,(H,21,22)
InChIKeyKKJFAAGHNYHMKA-UHFFFAOYSA-N
XLogP5.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.29
LogP ≤ 55.13
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-(2-phenylethoxy)benzamide
CID 17072702
3-bromo-4-(3-methylbutoxy)-N-[4-(3-methylbutoxy)phenyl]benzamide
CID 17339461
3-bromo-4-(3-methylbutoxy)-N-(4-phenoxyphenyl)benzamide
CID 17339336
3-bromo-N-(3-propan-2-yloxyphenyl)-4-propoxybenzamide
CID 17154780
3-bromo-N-(4-bromophenyl)-4-(3-methylbutoxy)benzamide
CID 17339332
N-[3-[acetyl(methyl)amino]phenyl]-3-bromo-4-(3-methylbutoxy)benzamide
CID 46761930
3-bromo-N-(3,4-dichlorophenyl)-4-(3-methylbutoxy)benzamide
CID 17339348
3-bromo-4-propoxy-N-(3-propoxyphenyl)benzamide
CID 17096782
3-bromo-4-(3-methylbutoxy)-N-[2-(2-phenoxyethoxy)phenyl]benzamide
CID 17130966
3-bromo-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-phenylethoxy)benzamide
CID 17097451
3-bromo-4-(2-methoxyethoxy)-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154927

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide?
The IUPAC name of 3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide (CID 17339373) is 3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for 3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide?
The canonical SMILES for 3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide is COc1cccc(NC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1.
What is the InChIKey of 3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide?
The InChIKey is KKJFAAGHNYHMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-13(2)9-10-24-18-8-7-14(11-17(18)20)19(22)21-15-5-4-6-16(12-15)23-3/h4-8,11-13H,9-10H2,1-3H3,(H,21,22).
What are the key properties of 3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide?
3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide has a molecular weight of 392.29 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-methoxyphenyl)-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 17339373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).