2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide

C24H31BrN2O2 — CID 133257632

IUPAC2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C24H31BrN2O2/c1-5-6-11-26-24(29)19(4)27(16-20-7-9-22(25)10-8-20)23(28)15-21-13-17(2)12-18(3)14-21/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3,(H,26,29)
InChIKeyYLWOIRSUBZJHGQ-UHFFFAOYSA-N
MW459.43 g/mol
LogP4.94
Rot. Bonds9

About 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide

2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide (PubChem CID 133257632) has the molecular formula C24H31BrN2O2 and a molecular weight of 459.43 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide
PubChem CID133257632
Molecular FormulaC24H31BrN2O2
Molecular Weight459.43 g/mol
Exact Mass458.16
IUPAC Name2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1
InChIInChI=1S/C24H31BrN2O2/c1-5-6-11-26-24(29)19(4)27(16-20-7-9-22(25)10-8-20)23(28)15-21-13-17(2)12-18(3)14-21/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3,(H,26,29)
InChIKeyYLWOIRSUBZJHGQ-UHFFFAOYSA-N
XLogP4.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2-[(4-chlorophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]propanamide
CID 132708127
N-[(4-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]butanamide
CID 100578798
(2S)-N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 100565173
N-butyl-2-[(4-fluorophenyl)methyl-[2-(4-methylphenyl)acetyl]amino]propanamide
CID 132703411
N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-(2-phenylethyl)amino]propanamide
CID 132704484
N-butyl-2-[[2-(3,5-dimethylphenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132707567
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132622234
N-[(4-bromophenyl)methyl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132629718
(2R)-2-[(4-bromophenyl)methyl-[2-(2-nitrophenyl)acetyl]amino]-N-butylpropanamide
CID 100572903
2-[(4-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butylpropanamide
CID 133152094
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211577
(2R)-2-[(4-bromophenyl)methyl-[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]-N-butylpropanamide
CID 100572677

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide (CID 133257632) is 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1ccc(Br)cc1)C(=O)Cc1cc(C)cc(C)c1.
What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide?
The InChIKey is YLWOIRSUBZJHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O2/c1-5-6-11-26-24(29)19(4)27(16-20-7-9-22(25)10-8-20)23(28)15-21-13-17(2)12-18(3)14-21/h7-10,12-14,19H,5-6,11,15-16H2,1-4H3,(H,26,29).
What are the key properties of 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide?
2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide has a molecular weight of 459.43 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl-[2-(3,5-dimethylphenyl)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133257632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).