2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

C22H25Br2ClN2O3 — CID 133151981

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H25Br2ClN2O3/c1-3-4-10-26-22(29)15(2)27(13-16-6-5-7-17(23)11-16)21(28)14-30-20-9-8-18(25)12-19(20)24/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3,(H,26,29)
InChIKeyRVCHHUVVUARUHA-UHFFFAOYSA-N
MW560.71 g/mol
LogP5.58
Rot. Bonds10

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 133151981) has the molecular formula C22H25Br2ClN2O3 and a molecular weight of 560.71 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
PubChem CID133151981
Molecular FormulaC22H25Br2ClN2O3
Molecular Weight560.71 g/mol
Exact Mass557.99
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H25Br2ClN2O3/c1-3-4-10-26-22(29)15(2)27(13-16-6-5-7-17(23)11-16)21(28)14-30-20-9-8-18(25)12-19(20)24/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3,(H,26,29)
InChIKeyRVCHHUVVUARUHA-UHFFFAOYSA-N
XLogP5.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.71
LogP ≤ 55.58
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

(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100729305
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619665
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100669428
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100570443
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132617799
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide
CID 133151712
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154263
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132677067
N-butyl-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132717282
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132624049
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132620625
2-[(3-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132625209

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide (CID 133151981) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is RVCHHUVVUARUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br2ClN2O3/c1-3-4-10-26-22(29)15(2)27(13-16-6-5-7-17(23)11-16)21(28)14-30-20-9-8-18(25)12-19(20)24/h5-9,11-12,15H,3-4,10,13-14H2,1-2H3,(H,26,29).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 560.71 g/mol, XLogP of 5.58, 10 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]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133151981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).