2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide

C23H29BrN2O3 — CID 132719999

IUPAC2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)ccc1Br
InChIInChI=1S/C23H29BrN2O3/c1-16-13-19(11-12-20(16)24)29-15-21(27)26(14-18-9-7-6-8-10-18)17(2)22(28)25-23(3,4)5/h6-13,17H,14-15H2,1-5H3,(H,25,28)
InChIKeyUDSHEIXTMNAGHQ-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.47
Rot. Bonds7

About 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide

2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 132719999) has the molecular formula C23H29BrN2O3 and a molecular weight of 461.40 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
PubChem CID132719999
Molecular FormulaC23H29BrN2O3
Molecular Weight461.40 g/mol
Exact Mass460.14
IUPAC Name2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
SMILESCc1cc(OCC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)ccc1Br
InChIInChI=1S/C23H29BrN2O3/c1-16-13-19(11-12-20(16)24)29-15-21(27)26(14-18-9-7-6-8-10-18)17(2)22(28)25-23(3,4)5/h6-13,17H,14-15H2,1-5H3,(H,25,28)
InChIKeyUDSHEIXTMNAGHQ-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-[benzyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 132703128
2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146340
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]propanamide
CID 132711807
2-[(3-bromophenyl)methyl-[2-(4-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide
CID 133146089
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132944250
2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-tert-butylbutanamide
CID 132706968
2-[[2-(4-bromophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132719995
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133194100
(2R)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662538
(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541240
N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132712669
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132620935

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide (CID 132719999) is 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide is Cc1cc(OCC(=O)N(Cc2ccccc2)C(C)C(=O)NC(C)(C)C)ccc1Br.
What is the InChIKey of 2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is UDSHEIXTMNAGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3/c1-16-13-19(11-12-20(16)24)29-15-21(27)26(14-18-9-7-6-8-10-18)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-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide?
2-[benzyl-[2-(4-bromo-3-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-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 132719999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).