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

C23H29BrN2O3 — CID 17189631

IUPAC2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)CC)cc1Br
InChIInChI=1S/C23H29BrN2O3/c1-4-6-13-25-23(28)18-9-7-8-10-20(18)26-22(27)15-29-21-12-11-17(14-19(21)24)16(3)5-2/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyPKZXNMRMTXGHRE-UHFFFAOYSA-N
MW461.40 g/mol
LogP5.51
Rot. Bonds10

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

2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide (PubChem CID 17189631) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
PubChem CID17189631
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)CC)cc1Br
InChIInChI=1S/C23H29BrN2O3/c1-4-6-13-25-23(28)18-9-7-8-10-20(18)26-22(27)15-29-21-12-11-17(14-19(21)24)16(3)5-2/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,25,28)(H,26,27)
InChIKeyPKZXNMRMTXGHRE-UHFFFAOYSA-N
XLogP5.51
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.40
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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-(3,4-dimethylphenyl)benzamide
CID 17189571
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17195320
2-(2-bromo-4-butan-2-ylphenoxy)-N-(2-bromophenyl)acetamide
CID 17189524
3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17197070
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-ethyl-N-phenylbenzamide
CID 17189648
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butylbenzamide
CID 17149335
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-2-propoxybenzohydrazide
CID 17189754
2-(2-bromo-4-butan-2-ylphenoxy)-N-[2-(2-ethoxyethoxy)phenyl]acetamide
CID 17189623
N-butyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]benzamide
CID 100559135
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
2-[[2-(2,4-dibromophenoxy)acetyl]amino]-N-ethylbenzamide
CID 4949434

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide?
The IUPAC name of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide (CID 17189631) is 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide?
The canonical SMILES for 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide is CCCCNC(=O)c1ccccc1NC(=O)COc1ccc(C(C)CC)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide?
The InChIKey is PKZXNMRMTXGHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-4-6-13-25-23(28)18-9-7-8-10-20(18)26-22(27)15-29-21-12-11-17(14-19(21)24)16(3)5-2/h7-12,14,16H,4-6,13,15H2,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide?
2-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide has a molecular weight of 461.40 g/mol, XLogP of 5.51, 10 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-butylbenzamide is sourced from PubChem (CID 17189631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).