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

C23H29BrN2O3 — CID 133146089

IUPAC2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C23H29BrN2O3/c1-16-9-11-20(12-10-16)29-15-21(27)26(14-18-7-6-8-19(24)13-18)17(2)22(28)25-23(3,4)5/h6-13,17H,14-15H2,1-5H3,(H,25,28)
InChIKeyHCNLHNXEIGPVMM-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.47
Rot. Bonds7

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

2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133146089) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
PubChem CID133146089
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1ccc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C23H29BrN2O3/c1-16-9-11-20(12-10-16)29-15-21(27)26(14-18-7-6-8-19(24)13-18)17(2)22(28)25-23(3,4)5/h6-13,17H,14-15H2,1-5H3,(H,25,28)
InChIKeyHCNLHNXEIGPVMM-UHFFFAOYSA-N
XLogP4.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-ethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146028
2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146027
2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132719995
2-[benzyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 132703128
2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclopentylpropanamide
CID 133198917
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-cyclohexylpropanamide
CID 100565119
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194707
2-[[2-(4-bromophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132620937
2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 132719999
2-[(3-bromophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-methylpropanamide
CID 132612461
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-methylpropanamide
CID 132623804
2-[(3-bromophenyl)methyl-[2-(4-iodophenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 133194755

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide (CID 133146089) is 2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide is Cc1ccc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is HCNLHNXEIGPVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-16-9-11-20(12-10-16)29-15-21(27)26(14-18-7-6-8-19(24)13-18)17(2)22(28)25-23(3,4)5/h6-13,17H,14-15H2,1-5H3,(H,25,28).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 461.40 g/mol, XLogP of 4.47, 7 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-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).