2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide

C25H33BrN2O4 — CID 132680644

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C25H33BrN2O4/c1-6-22(25(30)27-7-2)28(15-18-9-8-10-20(13-18)31-5)24(29)16-32-23-12-11-19(17(3)4)14-21(23)26/h8-14,17,22H,6-7,15-16H2,1-5H3,(H,27,30)
InChIKeyJCEUNQFTBGJERH-UHFFFAOYSA-N
MW505.45 g/mol
LogP4.90
Rot. Bonds11

About 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132680644) has the molecular formula C25H33BrN2O4 and a molecular weight of 505.45 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132680644
Molecular FormulaC25H33BrN2O4
Molecular Weight505.45 g/mol
Exact Mass504.16
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C25H33BrN2O4/c1-6-22(25(30)27-7-2)28(15-18-9-8-10-20(13-18)31-5)24(29)16-32-23-12-11-19(17(3)4)14-21(23)26/h8-14,17,22H,6-7,15-16H2,1-5H3,(H,27,30)
InChIKeyJCEUNQFTBGJERH-UHFFFAOYSA-N
XLogP4.90
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609582
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132682783
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500831
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100592502
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132730775
(2S)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100507271
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680313
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609609
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132944237
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132943910
2-[(3-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132625209
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132678566

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide (CID 132680644) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is JCEUNQFTBGJERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BrN2O4/c1-6-22(25(30)27-7-2)28(15-18-9-8-10-20(13-18)31-5)24(29)16-32-23-12-11-19(17(3)4)14-21(23)26/h8-14,17,22H,6-7,15-16H2,1-5H3,(H,27,30).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 505.45 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132680644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).