2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C23H28BrClN2O3 — CID 132679367

IUPAC2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H28BrClN2O3/c1-5-20(23(29)26-15(2)3)27(13-17-8-6-16(4)7-9-17)22(28)14-30-21-11-10-18(25)12-19(21)24/h6-12,15,20H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyGGMNXXMASOJVOC-UHFFFAOYSA-N
MW495.85 g/mol
LogP5.12
Rot. Bonds9

About 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 132679367) has the molecular formula C23H28BrClN2O3 and a molecular weight of 495.85 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID132679367
Molecular FormulaC23H28BrClN2O3
Molecular Weight495.85 g/mol
Exact Mass494.10
IUPAC Name2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C23H28BrClN2O3/c1-5-20(23(29)26-15(2)3)27(13-17-8-6-16(4)7-9-17)22(28)14-30-21-11-10-18(25)12-19(21)24/h6-12,15,20H,5,13-14H2,1-4H3,(H,26,29)
InChIKeyGGMNXXMASOJVOC-UHFFFAOYSA-N
XLogP5.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.85
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100704816
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677415
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132677318
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100505031
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132673332
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132627979
2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132720995
2-[benzyl-[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-N-propylbutanamide
CID 132677352
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100564101
2-[[2-(2,4-dichlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196125
(2R)-2-[[2-(2-bromo-4-ethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100667705
2-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]-[(4-chlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676609

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 132679367) is 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCC(C(=O)NC(C)C)N(Cc1ccc(C)cc1)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is GGMNXXMASOJVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O3/c1-5-20(23(29)26-15(2)3)27(13-17-8-6-16(4)7-9-17)22(28)14-30-21-11-10-18(25)12-19(21)24/h6-12,15,20H,5,13-14H2,1-4H3,(H,26,29).
What are the key properties of 2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 495.85 g/mol, XLogP of 5.12, 9 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-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 132679367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).