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

C21H22BrCl3N2O3 — CID 132685596

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C21H22BrCl3N2O3/c1-12(2)26-21(29)13(3)27(10-14-4-5-16(24)9-18(14)25)20(28)11-30-19-7-6-15(23)8-17(19)22/h4-9,12-13H,10-11H2,1-3H3,(H,26,29)
InChIKeyNOZNMMNDHJBCNH-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.73
Rot. Bonds8

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

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 132685596) has the molecular formula C21H22BrCl3N2O3 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID132685596
Molecular FormulaC21H22BrCl3N2O3
Molecular Weight536.68 g/mol
Exact Mass533.99
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C21H22BrCl3N2O3/c1-12(2)26-21(29)13(3)27(10-14-4-5-16(24)9-18(14)25)20(28)11-30-19-7-6-15(23)8-17(19)22/h4-9,12-13H,10-11H2,1-3H3,(H,26,29)
InChIKeyNOZNMMNDHJBCNH-UHFFFAOYSA-N
XLogP5.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132683424
2-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132675682
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100702912
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100719294
2-[[2-(2,4-dichlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132676547
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132741874
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100501404
2-[[2-(4-bromo-2-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-methylpropanamide
CID 132681344
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100674435
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(2-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132679370
(2S)-2-[[2-(2,4-dichlorophenyl)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100698006
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100714343

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 132685596) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)C(C)N(Cc1ccc(Cl)cc1Cl)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is NOZNMMNDHJBCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrCl3N2O3/c1-12(2)26-21(29)13(3)27(10-14-4-5-16(24)9-18(14)25)20(28)11-30-19-7-6-15(23)8-17(19)22/h4-9,12-13H,10-11H2,1-3H3,(H,26,29).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 536.68 g/mol, XLogP of 5.73, 8 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]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 132685596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).