3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide

C20H25N3O2 — CID 54795409

IUPAC3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CCc2ccc(N)cc2)c1
InChIInChI=1S/C20H25N3O2/c1-2-3-13-22-20(25)16-5-4-6-18(14-16)23-19(24)12-9-15-7-10-17(21)11-8-15/h4-8,10-11,14H,2-3,9,12-13,21H2,1H3,(H,22,25)(H,23,24)
InChIKeySIBPCGXSAZXZLU-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.37
Rot. Bonds8

About 3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide

3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide (PubChem CID 54795409) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide.

Molecular Properties

Compound Name3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide
PubChem CID54795409
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CCc2ccc(N)cc2)c1
InChIInChI=1S/C20H25N3O2/c1-2-3-13-22-20(25)16-5-4-6-18(14-16)23-19(24)12-9-15-7-10-17(21)11-8-15/h4-8,10-11,14H,2-3,9,12-13,21H2,1H3,(H,22,25)(H,23,24)
InChIKeySIBPCGXSAZXZLU-UHFFFAOYSA-N
XLogP3.37
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-aminophenyl)propanoylamino]-N-butylbenzamide
CID 54795602
N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide
CID 54837288
N-butyl-3-(heptanoylamino)benzamide
CID 54789148
ethyl 4-[3-(butylcarbamoyl)anilino]-4-oxobutanoate
CID 17196916
N-ethyl-3-(3-phenylpropanoylamino)benzamide
CID 17230644
3-(4-aminophenyl)-N-[3-(propanoylamino)phenyl]propanamide
CID 54795372
N-[3-[3-(4-aminophenyl)propanoylamino]phenyl]benzamide
CID 54795411
N-butyl-3-[[2-(ethylamino)acetyl]amino]benzamide
CID 54820705
3-[[2-(4-aminophenyl)acetyl]amino]-N-(2-methoxyethyl)benzamide
CID 54795721
3-[3-(4-aminophenyl)propanoylamino]-N-methyl-N-phenylbenzamide
CID 54795361
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
4-[3-(4-aminophenyl)propanoylamino]-N-ethylbenzamide
CID 54795405

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide?
The IUPAC name of 3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide (CID 54795409) is 3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide.
What is the SMILES notation for 3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide?
The canonical SMILES for 3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide is CCCCNC(=O)c1cccc(NC(=O)CCc2ccc(N)cc2)c1.
What is the InChIKey of 3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide?
The InChIKey is SIBPCGXSAZXZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-3-13-22-20(25)16-5-4-6-18(14-16)23-19(24)12-9-15-7-10-17(21)11-8-15/h4-8,10-11,14H,2-3,9,12-13,21H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide?
3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide has a molecular weight of 339.44 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide is sourced from PubChem (CID 54795409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).