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

C22H26BrIN2O3 — CID 133152029

IUPAC2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C22H26BrIN2O3/c1-3-4-12-25-22(28)16(2)26(14-17-6-5-7-18(23)13-17)21(27)15-29-20-10-8-19(24)9-11-20/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28)
InChIKeyVVPKYWDIZFTUEV-UHFFFAOYSA-N
MW573.27 g/mol
LogP4.77
Rot. Bonds10

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

2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide (PubChem CID 133152029) has the molecular formula C22H26BrIN2O3 and a molecular weight of 573.27 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide
PubChem CID133152029
Molecular FormulaC22H26BrIN2O3
Molecular Weight573.27 g/mol
Exact Mass572.02
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C22H26BrIN2O3/c1-3-4-12-25-22(28)16(2)26(14-17-6-5-7-18(23)13-17)21(27)15-29-20-10-8-19(24)9-11-20/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28)
InChIKeyVVPKYWDIZFTUEV-UHFFFAOYSA-N
XLogP4.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.27
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-butylpropanamide
CID 100565293
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 132623804
(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 100644017
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194755
(2R)-2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100670696
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132620937
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-butylpropanamide
CID 100569971
2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-butylpropanamide
CID 133151712
2-[(3-bromophenyl)methyl-[2-(4-chlorophenoxy)acetyl]amino]-N-ethylpropanamide
CID 132613311
N-butyl-2-[[2-(4-iodophenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132732321
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194707
N-butyl-2-[[2-(4-iodophenoxy)acetyl]-(2-phenylethyl)amino]propanamide
CID 132727940

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide (CID 133152029) is 2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide?
The InChIKey is VVPKYWDIZFTUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrIN2O3/c1-3-4-12-25-22(28)16(2)26(14-17-6-5-7-18(23)13-17)21(27)15-29-20-10-8-19(24)9-11-20/h5-11,13,16H,3-4,12,14-15H2,1-2H3,(H,25,28).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide has a molecular weight of 573.27 g/mol, XLogP of 4.77, 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-(4-iodophenoxy)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133152029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).