2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide

C23H28BrClN2O2 — CID 133152030

IUPAC2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C23H28BrClN2O2/c1-3-4-14-26-23(29)17(2)27(16-18-8-7-10-20(24)15-18)22(28)13-12-19-9-5-6-11-21(19)25/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,26,29)
InChIKeyLLMCJDFUGNHSMI-UHFFFAOYSA-N
MW479.85 g/mol
LogP5.37
Rot. Bonds10

About 2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide

2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide (PubChem CID 133152030) has the molecular formula C23H28BrClN2O2 and a molecular weight of 479.85 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide
PubChem CID133152030
Molecular FormulaC23H28BrClN2O2
Molecular Weight479.85 g/mol
Exact Mass478.10
IUPAC Name2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C23H28BrClN2O2/c1-3-4-14-26-23(29)17(2)27(16-18-8-7-10-20(24)15-18)22(28)13-12-19-9-5-6-11-21(19)25/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,26,29)
InChIKeyLLMCJDFUGNHSMI-UHFFFAOYSA-N
XLogP5.37
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.85
LogP ≤ 55.37
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-[(3-chlorophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]propanamide
CID 133192663
(2S)-2-[(3-bromophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-butylpropanamide
CID 100571204
2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-propylpropanamide
CID 132617552
2-[3-(2-chlorophenyl)propanoyl-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132665296
(2S)-2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100522467
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chlorophenyl)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 100671570
(2S)-2-[(3-bromophenyl)methyl-(3-phenylsulfanylpropanoyl)amino]-N-butylpropanamide
CID 100565597
N-butyl-2-[3-(2-chlorophenyl)propanoyl-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133153363
2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 133232432
(2R)-2-[(3-bromophenyl)methyl-[2-(4-fluorophenyl)acetyl]amino]-N-butylpropanamide
CID 100572254
2-[(4-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133211862
(2S)-2-[(3-bromophenyl)methyl-(3-phenylpropanoyl)amino]-N-butyl-3-phenylpropanamide
CID 100663557

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide?
The IUPAC name of 2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide (CID 133152030) is 2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide?
The canonical SMILES for 2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide is CCCCNC(=O)C(C)N(Cc1cccc(Br)c1)C(=O)CCc1ccccc1Cl.
What is the InChIKey of 2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide?
The InChIKey is LLMCJDFUGNHSMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrClN2O2/c1-3-4-14-26-23(29)17(2)27(16-18-8-7-10-20(24)15-18)22(28)13-12-19-9-5-6-11-21(19)25/h5-11,15,17H,3-4,12-14,16H2,1-2H3,(H,26,29).
What are the key properties of 2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide?
2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide has a molecular weight of 479.85 g/mol, XLogP of 5.37, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl-[3-(2-chlorophenyl)propanoyl]amino]-N-butylpropanamide is sourced from PubChem (CID 133152030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).