2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide

C23H28BrClN2O3 — CID 133211494

IUPAC2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NCC(C)C)ccc1Cl
InChIInChI=1S/C23H28BrClN2O3/c1-15(2)12-26-23(29)17(4)27(13-18-6-5-7-19(24)11-18)22(28)14-30-20-8-9-21(25)16(3)10-20/h5-11,15,17H,12-14H2,1-4H3,(H,26,29)
InChIKeyVWOHIJMLXYAVMH-UHFFFAOYSA-N
MW495.85 g/mol
LogP4.98
Rot. Bonds9

About 2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide

2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 133211494) has the molecular formula C23H28BrClN2O3 and a molecular weight of 495.85 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID133211494
Molecular FormulaC23H28BrClN2O3
Molecular Weight495.85 g/mol
Exact Mass494.10
IUPAC Name2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1cc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NCC(C)C)ccc1Cl
InChIInChI=1S/C23H28BrClN2O3/c1-15(2)12-26-23(29)17(4)27(13-18-6-5-7-19(24)11-18)22(28)14-30-20-8-9-21(25)16(3)10-20/h5-11,15,17H,12-14H2,1-4H3,(H,26,29)
InChIKeyVWOHIJMLXYAVMH-UHFFFAOYSA-N
XLogP4.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.85
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133211483
(2R)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100730834
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100717224
2-[(3-bromophenyl)methyl-[2-(2-chlorophenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211484
(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethoxyphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100729378
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132616983
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100729305
(2R)-2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100669654
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-ethylpropanamide
CID 132620935
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 133153373
(2R)-2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100734652
(2S)-2-[(4-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100735114

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 133211494) is 2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide is Cc1cc(OCC(=O)N(Cc2cccc(Br)c2)C(C)C(=O)NCC(C)C)ccc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is VWOHIJMLXYAVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O3/c1-15(2)12-26-23(29)17(4)27(13-18-6-5-7-19(24)11-18)22(28)14-30-20-8-9-21(25)16(3)10-20/h5-11,15,17H,12-14H2,1-4H3,(H,26,29).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide?
2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 495.85 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(4-chloro-3-methylphenoxy)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 133211494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).