2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide

C22H25BrCl2N2O2 — CID 133146100

IUPAC2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25BrCl2N2O2/c1-14(21(29)26-22(2,3)4)27(13-15-6-5-7-17(23)10-15)20(28)11-16-8-9-18(24)12-19(16)25/h5-10,12,14H,11,13H2,1-4H3,(H,26,29)
InChIKeyDUWBFDWZXAUUPZ-UHFFFAOYSA-N
MW500.26 g/mol
LogP5.63
Rot. Bonds6

About 2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide

2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 133146100) has the molecular formula C22H25BrCl2N2O2 and a molecular weight of 500.26 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide
PubChem CID133146100
Molecular FormulaC22H25BrCl2N2O2
Molecular Weight500.26 g/mol
Exact Mass498.05
IUPAC Name2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25BrCl2N2O2/c1-14(21(29)26-22(2,3)4)27(13-15-6-5-7-17(23)10-15)20(28)11-16-8-9-18(24)12-19(16)25/h5-10,12,14H,11,13H2,1-4H3,(H,26,29)
InChIKeyDUWBFDWZXAUUPZ-UHFFFAOYSA-N
XLogP5.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.26
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(4-chlorophenyl)acetyl]amino]-N-tert-butylpropanamide
CID 133145829
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565397
(2R)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565404
2-[(4-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-tert-butylpropanamide
CID 133259564
2-[(3-chlorophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-propan-2-ylpropanamide
CID 133245042
(2S)-2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100523148
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-chlorophenyl)sulfanylbutanamide
CID 133146083
N-tert-butyl-2-[(3-chlorophenyl)methyl-propanoylamino]propanamide
CID 133260357
N-[(3-bromophenyl)methyl]-N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 133146057
2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133145910
(2R)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-methylpropanamide
CID 100645054
2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132628964

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide (CID 133146100) is 2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide is CC(C(=O)NC(C)(C)C)N(Cc1cccc(Br)c1)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide?
The InChIKey is DUWBFDWZXAUUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrCl2N2O2/c1-14(21(29)26-22(2,3)4)27(13-15-6-5-7-17(23)10-15)20(28)11-16-8-9-18(24)12-19(16)25/h5-10,12,14H,11,13H2,1-4H3,(H,26,29).
What are the key properties of 2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide?
2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 500.26 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[2-(2,4-dichlorophenyl)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 133146100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).