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

C27H29BrN2O3 — CID 17189648

IUPAC2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N(CC)c2ccccc2)c(Br)c1
InChIInChI=1S/C27H29BrN2O3/c1-4-19(3)20-15-16-25(23(28)17-20)33-18-26(31)29-24-14-10-9-13-22(24)27(32)30(5-2)21-11-7-6-8-12-21/h6-17,19H,4-5,18H2,1-3H3,(H,29,31)
InChIKeyHVLQBDLTZGPAPS-UHFFFAOYSA-N
MW509.44 g/mol
LogP6.65
Rot. Bonds9

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

2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide (PubChem CID 17189648) 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-ethyl-N-phenylbenzamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
PubChem CID17189648
Molecular FormulaC27H29BrN2O3
Molecular Weight509.44 g/mol
Exact Mass508.14
IUPAC Name2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N(CC)c2ccccc2)c(Br)c1
InChIInChI=1S/C27H29BrN2O3/c1-4-19(3)20-15-16-25(23(28)17-20)33-18-26(31)29-24-14-10-9-13-22(24)27(32)30(5-2)21-11-7-6-8-12-21/h6-17,19H,4-5,18H2,1-3H3,(H,29,31)
InChIKeyHVLQBDLTZGPAPS-UHFFFAOYSA-N
XLogP6.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.44
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

2-(2-bromo-4-butan-2-ylphenoxy)-N-(2-bromophenyl)acetamide
CID 17189524
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(1-phenylethyl)benzamide
CID 17189556
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17189631
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17186619
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 17230322
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-(3,4-dimethylphenyl)benzamide
CID 17189571
2-(2-bromo-4-butan-2-ylphenoxy)-N-[2-(2-ethoxyethoxy)phenyl]acetamide
CID 17189623
2-[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17186649
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
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-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
CID 17189744

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide?
The IUPAC name of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide (CID 17189648) is 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide?
The canonical SMILES for 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide is CCC(C)c1ccc(OCC(=O)Nc2ccccc2C(=O)N(CC)c2ccccc2)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide?
The InChIKey is HVLQBDLTZGPAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrN2O3/c1-4-19(3)20-15-16-25(23(28)17-20)33-18-26(31)29-24-14-10-9-13-22(24)27(32)30(5-2)21-11-7-6-8-12-21/h6-17,19H,4-5,18H2,1-3H3,(H,29,31).
What are the key properties of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide?
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide has a molecular weight of 509.44 g/mol, XLogP of 6.65, 9 rotatable bonds, 1 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-ethyl-N-phenylbenzamide is sourced from PubChem (CID 17189648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).