2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide

C23H26BrCl3N2O3 — CID 132741879

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H26BrCl3N2O3/c1-3-5-11-28-23(31)20(4-2)29(13-16-18(26)7-6-8-19(16)27)22(30)14-32-21-10-9-15(25)12-17(21)24/h6-10,12,20H,3-5,11,13-14H2,1-2H3,(H,28,31)
InChIKeyGAFBLISCNQOODY-UHFFFAOYSA-N
MW564.74 g/mol
LogP6.51
Rot. Bonds11

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132741879) has the molecular formula C23H26BrCl3N2O3 and a molecular weight of 564.74 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
PubChem CID132741879
Molecular FormulaC23H26BrCl3N2O3
Molecular Weight564.74 g/mol
Exact Mass562.02
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H26BrCl3N2O3/c1-3-5-11-28-23(31)20(4-2)29(13-16-18(26)7-6-8-19(16)27)22(30)14-32-21-10-9-15(25)12-17(21)24/h6-10,12,20H,3-5,11,13-14H2,1-2H3,(H,28,31)
InChIKeyGAFBLISCNQOODY-UHFFFAOYSA-N
XLogP6.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.74
LogP ≤ 56.51
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

(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596406
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100601927
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132677352
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132737062
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-(2-phenylethyl)amino]-N-butylbutanamide
CID 132728321
(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-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]butanamide
CID 132722094
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132681342
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207244
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butylbutanamide
CID 132726265
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100740540

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide (CID 132741879) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is GAFBLISCNQOODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrCl3N2O3/c1-3-5-11-28-23(31)20(4-2)29(13-16-18(26)7-6-8-19(16)27)22(30)14-32-21-10-9-15(25)12-17(21)24/h6-10,12,20H,3-5,11,13-14H2,1-2H3,(H,28,31).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 564.74 g/mol, XLogP of 6.51, 11 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]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132741879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).