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

C25H34BrN3O3 — CID 17229859

IUPAC4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)c(Br)c1
InChIInChI=1S/C25H34BrN3O3/c1-5-18(4)20-10-13-23(22(26)16-20)32-17-24(30)28-21-11-8-19(9-12-21)25(31)27-14-15-29(6-2)7-3/h8-13,16,18H,5-7,14-15,17H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyDAZZBTKBLJMQKU-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.05
Rot. Bonds12

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

4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 17229859) has the molecular formula C25H34BrN3O3 and a molecular weight of 504.47 g/mol. Its IUPAC name is 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID17229859
Molecular FormulaC25H34BrN3O3
Molecular Weight504.47 g/mol
Exact Mass503.18
IUPAC Name4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCC(C)c1ccc(OCC(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)c(Br)c1
InChIInChI=1S/C25H34BrN3O3/c1-5-18(4)20-10-13-23(22(26)16-20)32-17-24(30)28-21-11-8-19(9-12-21)25(31)27-14-15-29(6-2)7-3/h8-13,16,18H,5-7,14-15,17H2,1-4H3,(H,27,31)(H,28,30)
InChIKeyDAZZBTKBLJMQKU-UHFFFAOYSA-N
XLogP5.05
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17195320
N-(4-acetylphenyl)-2-(2-bromo-4-butan-2-ylphenoxy)acetamide
CID 17189464
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 17230322
N-[4-[[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]carbamoyl]phenyl]butanamide
CID 17189704
propyl 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 17189488
3-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-butylbenzamide
CID 17197070
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2-methoxyethoxy)phenyl]acetamide
CID 17189592
4-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 7940143
4-[[2-(2,4-dibromophenoxy)acetyl]amino]-N-propylbenzamide
CID 17218745
2-(2-bromo-4-butan-2-ylphenoxy)-N-[4-(2-ethoxyethoxy)phenyl]acetamide
CID 17189618
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide
CID 8000257

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide (CID 17229859) is 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide is CCC(C)c1ccc(OCC(=O)Nc2ccc(C(=O)NCCN(CC)CC)cc2)c(Br)c1.
What is the InChIKey of 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is DAZZBTKBLJMQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BrN3O3/c1-5-18(4)20-10-13-23(22(26)16-20)32-17-24(30)28-21-11-8-19(9-12-21)25(31)27-14-15-29(6-2)7-3/h8-13,16,18H,5-7,14-15,17H2,1-4H3,(H,27,31)(H,28,30).
What are the key properties of 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide?
4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 504.47 g/mol, XLogP of 5.05, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]amino]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 17229859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).