2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H33BrN2O3 — CID 133257930

IUPAC2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(OCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)C)c1C
InChIInChI=1S/C29H33BrN2O3/c1-20(2)31-29(34)26(17-23-10-6-5-7-11-23)32(18-24-13-15-25(30)16-14-24)28(33)19-35-27-12-8-9-21(3)22(27)4/h5-16,20,26H,17-19H2,1-4H3,(H,31,34)
InChIKeyMYVFWDHIOXSMIU-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.61
Rot. Bonds10

About 2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257930) has the molecular formula C29H33BrN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID133257930
Molecular FormulaC29H33BrN2O3
Molecular Weight537.50 g/mol
Exact Mass536.17
IUPAC Name2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(OCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)C)c1C
InChIInChI=1S/C29H33BrN2O3/c1-20(2)31-29(34)26(17-23-10-6-5-7-11-23)32(18-24-13-15-25(30)16-14-24)28(33)19-35-27-12-8-9-21(3)22(27)4/h5-16,20,26H,17-19H2,1-4H3,(H,31,34)
InChIKeyMYVFWDHIOXSMIU-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257607
2-[(3,4-dichlorophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133151048
(2R)-2-[(4-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528494
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100527213
(2R)-2-[benzyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100665209
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methylphenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100528777
2-[[2-(2,3-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171176
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257846
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257850
2-[(4-bromophenyl)methyl-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257851
(2S)-2-[(4-fluorophenyl)methyl-[2-(2,3,5-trimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100516282
2-[(4-bromophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206312

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257930) is 2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cccc(OCC(=O)N(Cc2ccc(Br)cc2)C(Cc2ccccc2)C(=O)NC(C)C)c1C.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is MYVFWDHIOXSMIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O3/c1-20(2)31-29(34)26(17-23-10-6-5-7-11-23)32(18-24-13-15-25(30)16-14-24)28(33)19-35-27-12-8-9-21(3)22(27)4/h5-16,20,26H,17-19H2,1-4H3,(H,31,34).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 537.50 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(2,3-dimethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).