3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide

C17H25ClN2O2 — CID 113121920

IUPAC3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)CCN(CCc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C17H25ClN2O2/c1-3-4-11-19-17(22)10-13-20(14(2)21)12-9-15-5-7-16(18)8-6-15/h5-8H,3-4,9-13H2,1-2H3,(H,19,22)
InChIKeyAGLATISYWDXXEV-UHFFFAOYSA-N
MW324.85 g/mol
LogP3.04
Rot. Bonds9

About 3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide

3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide (PubChem CID 113121920) has the molecular formula C17H25ClN2O2 and a molecular weight of 324.85 g/mol. Its IUPAC name is 3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide
PubChem CID113121920
Molecular FormulaC17H25ClN2O2
Molecular Weight324.85 g/mol
Exact Mass324.16
IUPAC Name3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)CCN(CCc1ccc(Cl)cc1)C(C)=O
InChIInChI=1S/C17H25ClN2O2/c1-3-4-11-19-17(22)10-13-20(14(2)21)12-9-15-5-7-16(18)8-6-15/h5-8H,3-4,9-13H2,1-2H3,(H,19,22)
InChIKeyAGLATISYWDXXEV-UHFFFAOYSA-N
XLogP3.04
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.85
LogP ≤ 53.04
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-4-(4-chlorophenyl)butanamide
CID 110297621
3-[acetyl-[(4-chlorophenyl)methyl]amino]-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 113119608
3-[acetyl-[(4-chlorophenyl)methyl]amino]-N-(3-phenylpropyl)propanamide
CID 113119612
3-[acetyl(2-phenylethyl)amino]-N-propylpropanamide
CID 113120727
2-[acetyl(butyl)amino]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 113158667
N-[2-[acetyl-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylbutanamide
CID 113056238
N-[2-(butylsulfonylamino)ethyl]-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 113056291
N-[2-[acetyl-[2-(4-fluorophenyl)ethyl]amino]ethyl]butanamide
CID 113055720
N-butyl-3-[(4-chlorophenyl)methyl-methylsulfonylamino]propanamide
CID 113139467
3-[acetyl-[(4-methoxyphenyl)methyl]amino]-N-butylpropanamide
CID 113119864
N-[2-(4-chlorophenyl)ethyl]butanamide
CID 60628099
3-[acetyl(2-phenylethyl)amino]-N-(4-chlorophenyl)propanamide
CID 113120836

Frequently Asked Questions

What is the IUPAC name of 3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide?
The IUPAC name of 3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide (CID 113121920) is 3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide.
What is the SMILES notation for 3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide?
The canonical SMILES for 3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide is CCCCNC(=O)CCN(CCc1ccc(Cl)cc1)C(C)=O.
What is the InChIKey of 3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide?
The InChIKey is AGLATISYWDXXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O2/c1-3-4-11-19-17(22)10-13-20(14(2)21)12-9-15-5-7-16(18)8-6-15/h5-8H,3-4,9-13H2,1-2H3,(H,19,22).
What are the key properties of 3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide?
3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide has a molecular weight of 324.85 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[acetyl-[2-(4-chlorophenyl)ethyl]amino]-N-butylpropanamide is sourced from PubChem (CID 113121920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).