2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide

C22H27BrN2O3 — CID 133258461

IUPAC2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C22H27BrN2O3/c1-4-16(2)24-22(27)17(3)25(14-18-10-12-19(23)13-11-18)21(26)15-28-20-8-6-5-7-9-20/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,27)
InChIKeyDKLOLWIXOGWANU-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.16
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide

2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide (PubChem CID 133258461) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
PubChem CID133258461
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1
InChIInChI=1S/C22H27BrN2O3/c1-4-16(2)24-22(27)17(3)25(14-18-10-12-19(23)13-11-18)21(26)15-28-20-8-6-5-7-9-20/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,27)
InChIKeyDKLOLWIXOGWANU-UHFFFAOYSA-N
XLogP4.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide
CID 132701864
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100563964
2-[(4-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133174517
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226627
(2S)-2-[benzyl-[2-(4-chlorophenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100515665
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133226645
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100537861
(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100520783
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100583958
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 132713346
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549077
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100549094

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide (CID 133258461) is 2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide is CCC(C)NC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)COc1ccccc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide?
The InChIKey is DKLOLWIXOGWANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-4-16(2)24-22(27)17(3)25(14-18-10-12-19(23)13-11-18)21(26)15-28-20-8-6-5-7-9-20/h5-13,16-17H,4,14-15H2,1-3H3,(H,24,27).
What are the key properties of 2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide?
2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide has a molecular weight of 447.37 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-(2-phenoxyacetyl)amino]-N-butan-2-ylpropanamide is sourced from PubChem (CID 133258461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).