2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C29H33BrN2O3 — CID 132624726

IUPAC2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C29H33BrN2O3/c1-20(2)24-13-14-27(25(30)17-24)35-19-28(33)32(18-23-12-8-9-21(3)15-23)26(29(34)31-4)16-22-10-6-5-7-11-22/h5-15,17,20,26H,16,18-19H2,1-4H3,(H,31,34)
InChIKeyRDQRMQISNAXKTR-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.65
Rot. Bonds10

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

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 132624726) has the molecular formula C29H33BrN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID132624726
Molecular FormulaC29H33BrN2O3
Molecular Weight537.50 g/mol
Exact Mass536.17
IUPAC Name2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br
InChIInChI=1S/C29H33BrN2O3/c1-20(2)24-13-14-27(25(30)17-24)35-19-28(33)32(18-23-12-8-9-21(3)15-23)26(29(34)31-4)16-22-10-6-5-7-11-22/h5-15,17,20,26H,16,18-19H2,1-4H3,(H,31,34)
InChIKeyRDQRMQISNAXKTR-UHFFFAOYSA-N
XLogP5.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132627094
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100689118
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132624727
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132943910
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100596361
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176479
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132623697
N-methyl-2-[(3-methylphenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 132613852
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132680313
2-[benzyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133226978
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227973
2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257851

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 132624726) is 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)C(Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)COc1ccc(C(C)C)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is RDQRMQISNAXKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O3/c1-20(2)24-13-14-27(25(30)17-24)35-19-28(33)32(18-23-12-8-9-21(3)15-23)26(29(34)31-4)16-22-10-6-5-7-11-22/h5-15,17,20,26H,16,18-19H2,1-4H3,(H,31,34).
What are the key properties of 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 537.50 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 132624726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).