2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

C24H31BrN2O3 — CID 132723773

IUPAC2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C24H31BrN2O3/c1-5-22(24(29)26-17(2)3)27(14-13-19-9-7-6-8-10-19)23(28)16-30-20-11-12-21(25)18(4)15-20/h6-12,15,17,22H,5,13-14,16H2,1-4H3,(H,26,29)
InChIKeyZSOKMWOKRYNDMN-UHFFFAOYSA-N
MW475.43 g/mol
LogP4.51
Rot. Bonds10

About 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide

2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (PubChem CID 132723773) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
PubChem CID132723773
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C24H31BrN2O3/c1-5-22(24(29)26-17(2)3)27(14-13-19-9-7-6-8-10-19)23(28)16-30-20-11-12-21(25)18(4)15-20/h6-12,15,17,22H,5,13-14,16H2,1-4H3,(H,26,29)
InChIKeyZSOKMWOKRYNDMN-UHFFFAOYSA-N
XLogP4.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513584
(2R)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100635163
2-[[2-(3,5-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132706923
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)propanamide
CID 132723771
2-[2-phenylethyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propan-2-ylbutanamide
CID 132709843
2-[[2-(3,4-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132660393
(2S)-2-[benzyl-[2-(4-bromo-3-methylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100541240
2-[[2-(4-bromophenoxy)acetyl]-(2-phenylethyl)amino]-N-butan-2-ylbutanamide
CID 132723789
(2S)-2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100520276
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(4-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257846
2-[[2-(4-chloro-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132665272
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133262570

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide (CID 132723773) is 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(CCc1ccccc1)C(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
The InChIKey is ZSOKMWOKRYNDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-5-22(24(29)26-17(2)3)27(14-13-19-9-7-6-8-10-19)23(28)16-30-20-11-12-21(25)18(4)15-20/h6-12,15,17,22H,5,13-14,16H2,1-4H3,(H,26,29).
What are the key properties of 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide?
2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide has a molecular weight of 475.43 g/mol, XLogP of 4.51, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-3-methylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132723773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).