4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide

C26H27BrN2O3 — CID 17230322

IUPAC4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(C(=O)N(C)c3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C26H27BrN2O3/c1-4-18(2)20-12-15-24(23(27)16-20)32-17-25(30)28-21-13-10-19(11-14-21)26(31)29(3)22-8-6-5-7-9-22/h5-16,18H,4,17H2,1-3H3,(H,28,30)
InChIKeyCAKMTCSDXHXKBP-UHFFFAOYSA-N
MW495.42 g/mol
LogP6.26
Rot. Bonds8

About 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide

4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide (PubChem CID 17230322) has the molecular formula C26H27BrN2O3 and a molecular weight of 495.42 g/mol. Its IUPAC name is 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide.

Molecular Properties

Compound Name4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
PubChem CID17230322
Molecular FormulaC26H27BrN2O3
Molecular Weight495.42 g/mol
Exact Mass494.12
IUPAC Name4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(C(=O)N(C)c3ccccc3)cc2)c(Br)c1
InChIInChI=1S/C26H27BrN2O3/c1-4-18(2)20-12-15-24(23(27)16-20)32-17-25(30)28-21-13-10-19(11-14-21)26(31)29(3)22-8-6-5-7-9-22/h5-16,18H,4,17H2,1-3H3,(H,28,30)
InChIKeyCAKMTCSDXHXKBP-UHFFFAOYSA-N
XLogP6.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide with MolForge

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Related Compounds

N-(4-acetylphenyl)-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17189464
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 17189488
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17195320
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 17229859
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17189648
2-(2-bromo-4-butan-2-ylphenoxy)-N-(2-bromophenyl)acetamide
CID 17189524
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 17189592
N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide
CID 17189704
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 17189618
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]acetamide
CID 17189555
2-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(dimethylamino)phenyl]acetamide
CID 2194297

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide?
The IUPAC name of 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide (CID 17230322) is 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide.
What is the SMILES notation for 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide?
The canonical SMILES for 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide is CCC(C)c1ccc(OCC(=O)Nc2ccc(C(=O)N(C)c3ccccc3)cc2)c(Br)c1.
What is the InChIKey of 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide?
The InChIKey is CAKMTCSDXHXKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BrN2O3/c1-4-18(2)20-12-15-24(23(27)16-20)32-17-25(30)28-21-13-10-19(11-14-21)26(31)29(3)22-8-6-5-7-9-22/h5-16,18H,4,17H2,1-3H3,(H,28,30).
What are the key properties of 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide?
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide has a molecular weight of 495.42 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide is sourced from PubChem (CID 17230322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).