2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide

C23H29BrN2O3 — CID 132720002

IUPAC2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C23H29BrN2O3/c1-3-5-15-25-23(28)21(4-2)26(16-18-9-7-6-8-10-18)22(27)17-29-20-13-11-19(24)12-14-20/h6-14,21H,3-5,15-17H2,1-2H3,(H,25,28)
InChIKeyXUVPSMRAIIONSV-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.55
Rot. Bonds11

About 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide

2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide (PubChem CID 132720002) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide
PubChem CID132720002
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide
SMILESCCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1
InChIInChI=1S/C23H29BrN2O3/c1-3-5-15-25-23(28)21(4-2)26(16-18-9-7-6-8-10-18)22(27)17-29-20-13-11-19(24)12-14-20/h6-14,21H,3-5,15-17H2,1-2H3,(H,25,28)
InChIKeyXUVPSMRAIIONSV-UHFFFAOYSA-N
XLogP4.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.55
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-[(4-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678338
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100679995
(2S)-2-[benzyl-(2-phenoxyacetyl)amino]-N-propylbutanamide
CID 100536498
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100621920
2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-propylbutanamide
CID 132660834
(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100678122
2-[benzyl-(2-phenoxyacetyl)amino]-N-ethylbutanamide
CID 132653456
2-[[2-(4-bromophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207081
(2R)-2-[benzyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100579080
2-[benzyl-[2-(4-ethylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133152644
(2R)-2-[benzyl-[2-(4-fluorophenoxy)acetyl]amino]-N-propylbutanamide
CID 100542869
2-[benzyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132663765

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide?
The IUPAC name of 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide (CID 132720002) is 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide is CCCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)COc1ccc(Br)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide?
The InChIKey is XUVPSMRAIIONSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-3-5-15-25-23(28)21(4-2)26(16-18-9-7-6-8-10-18)22(27)17-29-20-13-11-19(24)12-14-20/h6-14,21H,3-5,15-17H2,1-2H3,(H,25,28).
What are the key properties of 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide?
2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide has a molecular weight of 461.40 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-butylbutanamide is sourced from PubChem (CID 132720002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).