3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide

C22H29N3O2 — CID 113131852

IUPAC3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide
SMILESCCN(CC)c1ccc(N(CCC(=O)NCc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C22H29N3O2/c1-4-24(5-2)20-11-13-21(14-12-20)25(18(3)26)16-15-22(27)23-17-19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3,(H,23,27)
InChIKeyOFAOUBFCIAUOHB-UHFFFAOYSA-N
MW367.49 g/mol
LogP3.59
Rot. Bonds9

About 3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide

3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide (PubChem CID 113131852) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is 3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide.

Molecular Properties

Compound Name3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide
PubChem CID113131852
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Name3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide
SMILESCCN(CC)c1ccc(N(CCC(=O)NCc2ccccc2)C(C)=O)cc1
InChIInChI=1S/C22H29N3O2/c1-4-24(5-2)20-11-13-21(14-12-20)25(18(3)26)16-15-22(27)23-17-19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3,(H,23,27)
InChIKeyOFAOUBFCIAUOHB-UHFFFAOYSA-N
XLogP3.59
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(N-acetyl-4-ethoxyanilino)-N-benzylpropanamide
CID 113129395
3-[N-acetyl-4-(diethylamino)anilino]propanoic acid
CID 82320400
N-[[4-(diethylamino)phenyl]methyl]-2-phenylacetamide
CID 99839692
3-(N-acetyl-4-piperidin-1-ylanilino)-N-benzylpropanamide
CID 113132055
3-[N-acetyl-4-(diethylamino)anilino]-N-(2-methylphenyl)propanamide
CID 113131881
3-(N-acetyl-2-fluoroanilino)-N-benzylpropanamide
CID 113126653
3-[N-acetyl-4-(diethylamino)anilino]-N-(4-ethylphenyl)propanamide
CID 113131894
3-[N-acetyl-4-(diethylamino)anilino]-N-(2-chlorophenyl)propanamide
CID 113131902
3-(N-acetyl-4-ethylanilino)-N-(pyridin-3-ylmethyl)propanamide
CID 113125365
3-[N-acetyl-3-(trifluoromethyl)anilino]-N-benzylpropanamide
CID 113130429
3-(N-acetyl-2-methoxyanilino)-N-benzylpropanamide
CID 113128720
3-(N-acetyl-4-fluoroanilino)-N-(pyridin-4-ylmethyl)propanamide
CID 113126859

Frequently Asked Questions

What is the IUPAC name of 3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide?
The IUPAC name of 3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide (CID 113131852) is 3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide.
What is the SMILES notation for 3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide?
The canonical SMILES for 3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide is CCN(CC)c1ccc(N(CCC(=O)NCc2ccccc2)C(C)=O)cc1.
What is the InChIKey of 3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide?
The InChIKey is OFAOUBFCIAUOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-4-24(5-2)20-11-13-21(14-12-20)25(18(3)26)16-15-22(27)23-17-19-9-7-6-8-10-19/h6-14H,4-5,15-17H2,1-3H3,(H,23,27).
What are the key properties of 3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide?
3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide has a molecular weight of 367.49 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-acetyl-4-(diethylamino)anilino]-N-benzylpropanamide is sourced from PubChem (CID 113131852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).