2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide

C22H26BrClN2O3 — CID 132677352

IUPAC2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H26BrClN2O3/c1-3-12-25-22(28)19(4-2)26(14-16-8-6-5-7-9-16)21(27)15-29-20-11-10-17(24)13-18(20)23/h5-11,13,19H,3-4,12,14-15H2,1-2H3,(H,25,28)
InChIKeyKOLFYHXXCIRZJI-UHFFFAOYSA-N
MW481.82 g/mol
LogP4.81
Rot. Bonds10

About 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide

2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide (PubChem CID 132677352) has the molecular formula C22H26BrClN2O3 and a molecular weight of 481.82 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
PubChem CID132677352
Molecular FormulaC22H26BrClN2O3
Molecular Weight481.82 g/mol
Exact Mass480.08
IUPAC Name2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H26BrClN2O3/c1-3-12-25-22(28)19(4-2)26(14-16-8-6-5-7-9-16)21(27)15-29-20-11-10-17(24)13-18(20)23/h5-11,13,19H,3-4,12,14-15H2,1-2H3,(H,25,28)
InChIKeyKOLFYHXXCIRZJI-UHFFFAOYSA-N
XLogP4.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.82
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132623708
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133255772
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
CID 132728321
2-[benzyl-[2-(2,4-dichlorophenoxy)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132619209
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740504
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132677307
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132741879
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100704816
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619665
(2S)-2-[[2-(2,4-dichlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100626355
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-methylpropanamide
CID 100566003
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669428

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide?
The IUPAC name of 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide (CID 132677352) is 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide?
The InChIKey is KOLFYHXXCIRZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O3/c1-3-12-25-22(28)19(4-2)26(14-16-8-6-5-7-9-16)21(27)15-29-20-11-10-17(24)13-18(20)23/h5-11,13,19H,3-4,12,14-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide?
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide has a molecular weight of 481.82 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132677352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).