2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide

C24H30BrClN2O3 — CID 132728321

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C24H30BrClN2O3/c1-3-5-14-27-24(30)21(4-2)28(15-13-18-9-7-6-8-10-18)23(29)17-31-22-12-11-19(26)16-20(22)25/h6-12,16,21H,3-5,13-15,17H2,1-2H3,(H,27,30)
InChIKeyKUVBKAQHBPEFAB-UHFFFAOYSA-N
MW509.87 g/mol
LogP5.25
Rot. Bonds12

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide (PubChem CID 132728321) has the molecular formula C24H30BrClN2O3 and a molecular weight of 509.87 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
PubChem CID132728321
Molecular FormulaC24H30BrClN2O3
Molecular Weight509.87 g/mol
Exact Mass508.11
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C24H30BrClN2O3/c1-3-5-14-27-24(30)21(4-2)28(15-13-18-9-7-6-8-10-18)23(29)17-31-22-12-11-19(26)16-20(22)25/h6-12,16,21H,3-5,13-15,17H2,1-2H3,(H,27,30)
InChIKeyKUVBKAQHBPEFAB-UHFFFAOYSA-N
XLogP5.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
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-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132677307
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100626355
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132677352
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678173
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132679381
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132741879
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669428
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207244
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-(2-phenylethyl)amino]-N-butylpropanamide
CID 132726293
N-butyl-2-[(2-naphthalen-1-yloxyacetyl)-(2-phenylethyl)amino]butanamide
CID 132715904
N-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]butanamide
CID 132709956
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide (CID 132728321) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(CCc1ccccc1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
The InChIKey is KUVBKAQHBPEFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrClN2O3/c1-3-5-14-27-24(30)21(4-2)28(15-13-18-9-7-6-8-10-18)23(29)17-31-22-12-11-19(26)16-20(22)25/h6-12,16,21H,3-5,13-15,17H2,1-2H3,(H,27,30).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide has a molecular weight of 509.87 g/mol, XLogP of 5.25, 12 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-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide is sourced from PubChem (CID 132728321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).