2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide

C24H31BrN2O3 — CID 132943941

IUPAC2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C24H31BrN2O3/c1-6-26-23(29)17(2)27(15-18-10-8-7-9-11-18)22(28)16-30-21-13-12-19(14-20(21)25)24(3,4)5/h7-14,17H,6,15-16H2,1-5H3,(H,26,29)
InChIKeyGJIOBKQGKIVRNM-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.68
Rot. Bonds8

About 2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide

2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide (PubChem CID 132943941) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide
PubChem CID132943941
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide
SMILESCCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C24H31BrN2O3/c1-6-26-23(29)17(2)27(15-18-10-8-7-9-11-18)22(28)16-30-21-13-12-19(14-20(21)25)24(3,4)5/h7-14,17H,6,15-16H2,1-5H3,(H,26,29)
InChIKeyGJIOBKQGKIVRNM-UHFFFAOYSA-N
XLogP4.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-propylpropanamide
CID 132629898
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-butylpropanamide
CID 100570443
(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 100732224
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 132735532
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211816
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154263
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132639223
(2S)-2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100649352
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100642342
2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680323
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethylpropanamide
CID 132617799
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132723803

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide?
The IUPAC name of 2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide (CID 132943941) is 2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide.
What is the SMILES notation for 2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide?
The canonical SMILES for 2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide is CCNC(=O)C(C)N(Cc1ccccc1)C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide?
The InChIKey is GJIOBKQGKIVRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-6-26-23(29)17(2)27(15-18-10-8-7-9-11-18)22(28)16-30-21-13-12-19(14-20(21)25)24(3,4)5/h7-14,17H,6,15-16H2,1-5H3,(H,26,29).
What are the key properties of 2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide?
2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide has a molecular weight of 475.43 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]-N-ethylpropanamide is sourced from PubChem (CID 132943941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).