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

C31H37BrN2O3 — CID 133233419

IUPAC2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c(Br)c1
InChIInChI=1S/C31H37BrN2O3/c1-5-24-15-16-29(27(32)17-24)37-21-30(35)34(20-26-13-11-23(4)12-14-26)28(31(36)33-19-22(2)3)18-25-9-7-6-8-10-25/h6-17,22,28H,5,18-21H2,1-4H3,(H,33,36)
InChIKeyMFXRWFGPCMHIDG-UHFFFAOYSA-N
MW565.55 g/mol
LogP6.11
Rot. Bonds12

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

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133233419) has the molecular formula C31H37BrN2O3 and a molecular weight of 565.55 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
PubChem CID133233419
Molecular FormulaC31H37BrN2O3
Molecular Weight565.55 g/mol
Exact Mass564.20
IUPAC Name2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
SMILESCCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c(Br)c1
InChIInChI=1S/C31H37BrN2O3/c1-5-24-15-16-29(27(32)17-24)37-21-30(35)34(20-26-13-11-23(4)12-14-26)28(31(36)33-19-22(2)3)18-25-9-7-6-8-10-25/h6-17,22,28H,5,18-21H2,1-4H3,(H,33,36)
InChIKeyMFXRWFGPCMHIDG-UHFFFAOYSA-N
XLogP6.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.55
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133174157
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 132723803
2-[benzyl-[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195350
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100596348
(2R)-2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 100740504
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257850
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132986531
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505053
(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-(2,3-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133171176
(2S)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100734988

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The IUPAC name of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133233419) is 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CCc1ccc(OCC(=O)N(Cc2ccc(C)cc2)C(Cc2ccccc2)C(=O)NCC(C)C)c(Br)c1.
What is the InChIKey of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
The InChIKey is MFXRWFGPCMHIDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrN2O3/c1-5-24-15-16-29(27(32)17-24)37-21-30(35)34(20-26-13-11-23(4)12-14-26)28(31(36)33-19-22(2)3)18-25-9-7-6-8-10-25/h6-17,22,28H,5,18-21H2,1-4H3,(H,33,36).
What are the key properties of 2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?
2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 565.55 g/mol, XLogP of 6.11, 12 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-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133233419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).