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

C22H24BrCl3N2O3 — CID 132738659

IUPAC2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C22H24BrCl3N2O3/c1-4-19(22(30)27-13(2)3)28(11-15-16(24)6-5-7-17(15)25)21(29)12-31-20-9-8-14(23)10-18(20)26/h5-10,13,19H,4,11-12H2,1-3H3,(H,27,30)
InChIKeyYWIJWEYRMIZVGV-UHFFFAOYSA-N
MW550.71 g/mol
LogP6.12
Rot. Bonds9

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

2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132738659) has the molecular formula C22H24BrCl3N2O3 and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132738659
Molecular FormulaC22H24BrCl3N2O3
Molecular Weight550.71 g/mol
Exact Mass548.00
IUPAC Name2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1Cl
InChIInChI=1S/C22H24BrCl3N2O3/c1-4-19(22(30)27-13(2)3)28(11-15-16(24)6-5-7-17(15)25)21(29)12-31-20-9-8-14(23)10-18(20)26/h5-10,13,19H,4,11-12H2,1-3H3,(H,27,30)
InChIKeyYWIJWEYRMIZVGV-UHFFFAOYSA-N
XLogP6.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide with MolForge

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Related Compounds

(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100740811
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133260225
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132681345
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100695277
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132733629
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100740540
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100662812
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100740547
(2S)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100705292
(2R)-2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100505437
(2R)-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596406
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194720

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132738659) is 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc(Br)cc1Cl.
What is the InChIKey of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is YWIJWEYRMIZVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrCl3N2O3/c1-4-19(22(30)27-13(2)3)28(11-15-16(24)6-5-7-17(15)25)21(29)12-31-20-9-8-14(23)10-18(20)26/h5-10,13,19H,4,11-12H2,1-3H3,(H,27,30).
What are the key properties of 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 550.71 g/mol, XLogP of 6.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132738659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).