2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C31H37BrN2O4 — CID 133198120

IUPAC2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H37BrN2O4/c1-21-15-26(16-22(2)29(21)32)38-20-28(35)34(19-24-13-10-14-25(17-24)37-6)27(30(36)33-31(3,4)5)18-23-11-8-7-9-12-23/h7-17,27H,18-20H2,1-6H3,(H,33,36)
InChIKeyBHEWHRLCPRVQID-UHFFFAOYSA-N
MW581.55 g/mol
LogP6.01
Rot. Bonds10

About 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133198120) has the molecular formula C31H37BrN2O4 and a molecular weight of 581.55 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID133198120
Molecular FormulaC31H37BrN2O4
Molecular Weight581.55 g/mol
Exact Mass580.19
IUPAC Name2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C31H37BrN2O4/c1-21-15-26(16-22(2)29(21)32)38-20-28(35)34(19-24-13-10-14-25(17-24)37-6)27(30(36)33-31(3,4)5)18-23-11-8-7-9-12-23/h7-17,27H,18-20H2,1-6H3,(H,33,36)
InChIKeyBHEWHRLCPRVQID-UHFFFAOYSA-N
XLogP6.01
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-tert-butyl-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198104
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148152
N-tert-butyl-2-[[2-(2,3-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198204
N-tert-butyl-2-[(3-methoxyphenyl)methyl-propanoylamino]-3-phenylpropanamide
CID 133198206
N-tert-butyl-2-[[2-(3,4-dimethylphenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198117
2-[benzyl-(2-phenoxyacetyl)amino]-N-tert-butyl-3-phenylpropanamide
CID 133146415
(2S)-2-[benzyl-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100662591
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propylpropanamide
CID 133201132
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151122
2-[[2-(3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132614071
N-tert-butyl-2-[[2-(2-chlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133198209
N-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132614198

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133198120) is 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is COc1cccc(CN(C(=O)COc2cc(C)c(Br)c(C)c2)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is BHEWHRLCPRVQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN2O4/c1-21-15-26(16-22(2)29(21)32)38-20-28(35)34(19-24-13-10-14-25(17-24)37-6)27(30(36)33-31(3,4)5)18-23-11-8-7-9-12-23/h7-17,27H,18-20H2,1-6H3,(H,33,36).
What are the key properties of 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 581.55 g/mol, XLogP of 6.01, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133198120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).