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

C23H26BrIN2O3 — CID 133196453

IUPAC2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H26BrIN2O3/c1-16(23(29)26-20-4-2-3-5-20)27(14-17-6-8-18(24)9-7-17)22(28)15-30-21-12-10-19(25)11-13-21/h6-13,16,20H,2-5,14-15H2,1H3,(H,26,29)
InChIKeyHXXLCJKEPSJXEN-UHFFFAOYSA-N
MW585.28 g/mol
LogP4.91
Rot. Bonds8

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

2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 133196453) has the molecular formula C23H26BrIN2O3 and a molecular weight of 585.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID133196453
Molecular FormulaC23H26BrIN2O3
Molecular Weight585.28 g/mol
Exact Mass584.02
IUPAC Name2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide
SMILESCC(C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1
InChIInChI=1S/C23H26BrIN2O3/c1-16(23(29)26-20-4-2-3-5-20)27(14-17-6-8-18(24)9-7-17)22(28)15-30-21-12-10-19(25)11-13-21/h6-13,16,20H,2-5,14-15H2,1H3,(H,26,29)
InChIKeyHXXLCJKEPSJXEN-UHFFFAOYSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.28
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100570531
(2R)-2-[(4-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569699
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 133175473
(2S)-2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569134
2-[[2-(4-bromophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylpropanamide
CID 132615924
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100569711
N-cyclopentyl-2-[[2-(4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132948025
(2R)-N-cyclohexyl-2-[(4-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]propanamide
CID 100511836
N-cyclopentyl-2-[[2-(3,5-dimethoxyphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132615458
2-[[2-(4-bromophenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133174873
N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]propanamide
CID 133174912
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547174

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide (CID 133196453) is 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide is CC(C(=O)NC1CCCC1)N(Cc1ccc(Br)cc1)C(=O)COc1ccc(I)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is HXXLCJKEPSJXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrIN2O3/c1-16(23(29)26-20-4-2-3-5-20)27(14-17-6-8-18(24)9-7-17)22(28)15-30-21-12-10-19(25)11-13-21/h6-13,16,20H,2-5,14-15H2,1H3,(H,26,29).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide?
2-[(4-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 585.28 g/mol, XLogP of 4.91, 8 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-(4-iodophenoxy)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 133196453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).