2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide

C26H28BrClN2O3 — CID 133154192

IUPAC2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C26H28BrClN2O3/c1-3-4-14-29-26(32)18(2)30(16-19-8-7-10-21(28)15-19)24(31)17-33-23-13-12-20-9-5-6-11-22(20)25(23)27/h5-13,15,18H,3-4,14,16-17H2,1-2H3,(H,29,32)
InChIKeyWNGXXCVCOFQGSG-UHFFFAOYSA-N
MW531.88 g/mol
LogP5.97
Rot. Bonds10

About 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide

2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide (PubChem CID 133154192) has the molecular formula C26H28BrClN2O3 and a molecular weight of 531.88 g/mol. Its IUPAC name is 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
PubChem CID133154192
Molecular FormulaC26H28BrClN2O3
Molecular Weight531.88 g/mol
Exact Mass530.10
IUPAC Name2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C26H28BrClN2O3/c1-3-4-14-29-26(32)18(2)30(16-19-8-7-10-21(28)15-19)24(31)17-33-23-13-12-20-9-5-6-11-22(20)25(23)27/h5-13,15,18H,3-4,14,16-17H2,1-2H3,(H,29,32)
InChIKeyWNGXXCVCOFQGSG-UHFFFAOYSA-N
XLogP5.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.88
LogP ≤ 55.97
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-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100626835
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 132732897
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100508191
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514676
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]propanamide
CID 100557590
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154263
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100550982
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propylpropanamide
CID 132619665
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152636
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194715
N-butyl-2-[(3-chlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenylpropanamide
CID 133258903

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide (CID 133154192) is 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1cccc(Cl)c1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?
The InChIKey is WNGXXCVCOFQGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrClN2O3/c1-3-4-14-29-26(32)18(2)30(16-19-8-7-10-21(28)15-19)24(31)17-33-23-13-12-20-9-5-6-11-22(20)25(23)27/h5-13,15,18H,3-4,14,16-17H2,1-2H3,(H,29,32).
What are the key properties of 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide?
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide has a molecular weight of 531.88 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133154192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).