2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide

C27H29BrN2O3 — CID 17189556

IUPAC2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C27H29BrN2O3/c1-4-18(2)21-14-15-25(23(28)16-21)33-17-26(31)30-24-13-9-8-12-22(24)27(32)29-19(3)20-10-6-5-7-11-20/h5-16,18-19H,4,17H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyHNJJFHYWXAAYLC-UHFFFAOYSA-N
MW509.44 g/mol
LogP6.47
Rot. Bonds9

About 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide

2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide (PubChem CID 17189556) has the molecular formula C27H29BrN2O3 and a molecular weight of 509.44 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
PubChem CID17189556
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)c(Br)c1
InChIInChI=1S/C27H29BrN2O3/c1-4-18(2)21-14-15-25(23(28)16-21)33-17-26(31)30-24-13-9-8-12-22(24)27(32)29-19(3)20-10-6-5-7-11-20/h5-16,18-19H,4,17H2,1-3H3,(H,29,32)(H,30,31)
InChIKeyHNJJFHYWXAAYLC-UHFFFAOYSA-N
XLogP6.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17189631
2-(2-bromo-4-butan-2-ylphenoxy)-N-(2-bromophenyl)acetamide
CID 17189524
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide
CID 17189571
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17189648
2-[[2-(2,4-dimethylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 4935075
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
2-(2-bromo-4-butan-2-ylphenoxy)-N-[2-(2-ethoxyethoxy)phenyl]acetamide
CID 17189623
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-2-propoxybenzohydrazide
CID 17189754
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 17189667
2-[[2-(2-formyl-4-methoxyphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 24595104
2-[[2-(4-methylphenoxy)acetyl]amino]-N-[(1S)-1-phenylethyl]benzamide
CID 7894290
2-[[2-(4-fluorophenoxy)acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 7894311

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide?
The IUPAC name of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide (CID 17189556) is 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide?
The canonical SMILES for 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide is CCC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)NC(C)c2ccccc2)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide?
The InChIKey is HNJJFHYWXAAYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c1-4-18(2)21-14-15-25(23(28)16-21)33-17-26(31)30-24-13-9-8-12-22(24)27(32)29-19(3)20-10-6-5-7-11-20/h5-16,18-19H,4,17H2,1-3H3,(H,29,32)(H,30,31).
What are the key properties of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide?
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide has a molecular weight of 509.44 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide is sourced from PubChem (CID 17189556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).