2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide

C24H29BrCl2N2O3 — CID 132737062

IUPAC2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C24H29BrCl2N2O3/c1-4-6-12-28-24(31)22(5-2)29(14-18-20(26)8-7-9-21(18)27)23(30)15-32-17-10-11-19(25)16(3)13-17/h7-11,13,22H,4-6,12,14-15H2,1-3H3,(H,28,31)
InChIKeyJCJXBRRQZPZGOO-UHFFFAOYSA-N
MW544.32 g/mol
LogP6.17
Rot. Bonds11

About 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide (PubChem CID 132737062) has the molecular formula C24H29BrCl2N2O3 and a molecular weight of 544.32 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
PubChem CID132737062
Molecular FormulaC24H29BrCl2N2O3
Molecular Weight544.32 g/mol
Exact Mass542.07
IUPAC Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C24H29BrCl2N2O3/c1-4-6-12-28-24(31)22(5-2)29(14-18-20(26)8-7-9-21(18)27)23(30)15-32-17-10-11-19(25)16(3)13-17/h7-11,13,22H,4-6,12,14-15H2,1-3H3,(H,28,31)
InChIKeyJCJXBRRQZPZGOO-UHFFFAOYSA-N
XLogP6.17
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.32
LogP ≤ 56.17
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-(4-bromo-3-methylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132737065
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630338
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132721144
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-fluorophenoxy)acetyl]amino]butanamide
CID 132722094
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679828
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide
CID 132741879
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132631728
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 132679397
(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541240
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100548036
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100587981
N-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]butanamide
CID 132721129

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide (CID 132737062) is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?
The InChIKey is JCJXBRRQZPZGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrCl2N2O3/c1-4-6-12-28-24(31)22(5-2)29(14-18-20(26)8-7-9-21(18)27)23(30)15-32-17-10-11-19(25)16(3)13-17/h7-11,13,22H,4-6,12,14-15H2,1-3H3,(H,28,31).
What are the key properties of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide?
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide has a molecular weight of 544.32 g/mol, XLogP of 6.17, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132737062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).