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

C22H26BrClN2O3 — CID 133151712

IUPAC2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C22H26BrClN2O3/c1-3-4-11-25-22(28)16(2)26(14-17-7-5-8-18(23)12-17)21(27)15-29-20-10-6-9-19(24)13-20/h5-10,12-13,16H,3-4,11,14-15H2,1-2H3,(H,25,28)
InChIKeyCHGNQFPLQMQCSR-UHFFFAOYSA-N
MW481.82 g/mol
LogP4.81
Rot. Bonds10

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

2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide (PubChem CID 133151712) has the molecular formula C22H26BrClN2O3 and a molecular weight of 481.82 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide
PubChem CID133151712
Molecular FormulaC22H26BrClN2O3
Molecular Weight481.82 g/mol
Exact Mass480.08
IUPAC Name2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(Cl)c1
InChIInChI=1S/C22H26BrClN2O3/c1-3-4-11-25-22(28)16(2)26(14-17-7-5-8-18(23)12-17)21(27)15-29-20-10-6-9-19(24)13-20/h5-10,12-13,16H,3-4,11,14-15H2,1-2H3,(H,25,28)
InChIKeyCHGNQFPLQMQCSR-UHFFFAOYSA-N
XLogP4.81
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.82
LogP ≤ 54.81
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

(2R)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100730834
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133200600
(2R)-N-butyl-2-[(3-chlorophenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100550982
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 133151981
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide
CID 100569971
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132708532
(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide
CID 100565293
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide
CID 133152029
2-[(3-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-ethylpropanamide
CID 132613311
N-butyl-2-[[2-(3-chlorophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132708529
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132620937
(2S)-2-[[2-(3-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100718707

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide (CID 133151712) is 2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide?
The InChIKey is CHGNQFPLQMQCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrClN2O3/c1-3-4-11-25-22(28)16(2)26(14-17-7-5-8-18(23)12-17)21(27)15-29-20-10-6-9-19(24)13-20/h5-10,12-13,16H,3-4,11,14-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide?
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide has a molecular weight of 481.82 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133151712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).