2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C29H33BrN2O4 — CID 133225504

IUPAC2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C29H33BrN2O4/c1-21(2)18-31-29(34)27(17-22-8-5-4-6-9-22)32(19-23-10-7-11-26(16-23)35-3)28(33)20-36-25-14-12-24(30)13-15-25/h4-16,21,27H,17-20H2,1-3H3,(H,31,34)
InChIKeyBBWRWRFCADKXFB-UHFFFAOYSA-N
MW553.50 g/mol
LogP5.25
Rot. Bonds12

About 2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133225504) has the molecular formula C29H33BrN2O4 and a molecular weight of 553.50 g/mol. Its IUPAC name is 2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133225504
Molecular FormulaC29H33BrN2O4
Molecular Weight553.50 g/mol
Exact Mass552.16
IUPAC Name2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c1
InChIInChI=1S/C29H33BrN2O4/c1-21(2)18-31-29(34)27(17-22-8-5-4-6-9-22)32(19-23-10-7-11-26(16-23)35-3)28(33)20-36-25-14-12-24(30)13-15-25/h4-16,21,27H,17-20H2,1-3H3,(H,31,34)
InChIKeyBBWRWRFCADKXFB-UHFFFAOYSA-N
XLogP5.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500718
(2R)-2-[benzyl-[2-(4-bromophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740420
N-ethyl-2-[[2-(4-methoxyphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132616204
(2R)-2-[(3-methylphenyl)methyl-(2-phenoxyacetyl)amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100745833
2-[(3-bromophenyl)methyl-[2-(4-tert-butylphenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173142
2-[[2-(2-fluorophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225581
(2R)-N-butyl-2-[(3-methoxyphenyl)methyl-(2-phenoxyacetyl)amino]-3-phenylpropanamide
CID 100706391
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225431
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100609441
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133173472
(2S)-2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501035
2-[[2-(4-ethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132714114

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133225504) is 2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is COc1cccc(CN(C(=O)COc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c1.
What is the InChIKey of 2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is BBWRWRFCADKXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O4/c1-21(2)18-31-29(34)27(17-22-8-5-4-6-9-22)32(19-23-10-7-11-26(16-23)35-3)28(33)20-36-25-14-12-24(30)13-15-25/h4-16,21,27H,17-20H2,1-3H3,(H,31,34).
What are the key properties of 2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 553.50 g/mol, XLogP of 5.25, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromophenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133225504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).