2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C28H31BrN2O4 — CID 132625027

IUPAC2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC)c(Br)c1
InChIInChI=1S/C28H31BrN2O4/c1-4-20-13-14-26(24(29)16-20)35-19-27(32)31(18-22-11-8-12-23(15-22)34-3)25(28(33)30-2)17-21-9-6-5-7-10-21/h5-16,25H,4,17-19H2,1-3H3,(H,30,33)
InChIKeyKIIRBTMMNCMNGH-UHFFFAOYSA-N
MW539.47 g/mol
LogP4.78
Rot. Bonds11

About 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132625027) has the molecular formula C28H31BrN2O4 and a molecular weight of 539.47 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132625027
Molecular FormulaC28H31BrN2O4
Molecular Weight539.47 g/mol
Exact Mass538.15
IUPAC Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC)c(Br)c1
InChIInChI=1S/C28H31BrN2O4/c1-4-20-13-14-26(24(29)16-20)35-19-27(32)31(18-22-11-8-12-23(15-22)34-3)25(28(33)30-2)17-21-9-6-5-7-10-21/h5-16,25H,4,17-19H2,1-3H3,(H,30,33)
InChIKeyKIIRBTMMNCMNGH-UHFFFAOYSA-N
XLogP4.78
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.47
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132944237
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132730775
2-[[2-(2,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132614069
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195350
(2R)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100711383
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100596348
2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132614071
(2S)-2-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100549355
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133256387
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257850
N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 132762097
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 133207245

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132625027) is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CCc1ccc(OCC(=O)N(Cc2cccc(OC)c2)C(Cc2ccccc2)C(=O)NC)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is KIIRBTMMNCMNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrN2O4/c1-4-20-13-14-26(24(29)16-20)35-19-27(32)31(18-22-11-8-12-23(15-22)34-3)25(28(33)30-2)17-21-9-6-5-7-10-21/h5-16,25H,4,17-19H2,1-3H3,(H,30,33).
What are the key properties of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 539.47 g/mol, XLogP of 4.78, 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-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132625027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).