N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide

C28H32N4O3 — CID 54837288

IUPACN-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CNc2cccc(NC(=O)CCc3ccccc3)c2)c1
InChIInChI=1S/C28H32N4O3/c1-2-3-17-29-28(35)22-11-7-13-24(18-22)32-27(34)20-30-23-12-8-14-25(19-23)31-26(33)16-15-21-9-5-4-6-10-21/h4-14,18-19,30H,2-3,15-17,20H2,1H3,(H,29,35)(H,31,33)(H,32,34)
InChIKeyZQXOBUBPPGYYFX-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.84
Rot. Bonds12

About N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide

N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide (PubChem CID 54837288) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide
PubChem CID54837288
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC NameN-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide
SMILESCCCCNC(=O)c1cccc(NC(=O)CNc2cccc(NC(=O)CCc3ccccc3)c2)c1
InChIInChI=1S/C28H32N4O3/c1-2-3-17-29-28(35)22-11-7-13-24(18-22)32-27(34)20-30-23-12-8-14-25(19-23)31-26(33)16-15-21-9-5-4-6-10-21/h4-14,18-19,30H,2-3,15-17,20H2,1H3,(H,29,35)(H,31,33)(H,32,34)
InChIKeyZQXOBUBPPGYYFX-UHFFFAOYSA-N
XLogP4.84
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide
CID 54837559
N-benzyl-3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844588
N-butyl-3-[[2-oxo-2-[3-(propylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833572
N-butyl-3-[[2-(3-methylanilino)acetyl]amino]benzamide
CID 54810805
3-[[2-[3-(butylcarbamoyl)anilino]-2-oxoethyl]amino]-N-methylbenzamide
CID 54839900
N-benzyl-3-[[2-[4-(butylcarbamoyl)anilino]-2-oxoethyl]amino]benzamide
CID 54844536
3-[3-(4-aminophenyl)propanoylamino]-N-butylbenzamide
CID 54795409
N-butyl-3-[[2-[4-(butylcarbamoyl)anilino]acetyl]amino]benzamide
CID 54831919
N-ethyl-3-(3-phenylpropanoylamino)benzamide
CID 17230644
3-[3-(3-aminophenyl)propanoylamino]-N-butylbenzamide
CID 54795602
N-butyl-3-[[2-oxo-2-[3-(propan-2-ylcarbamoyl)anilino]ethyl]amino]benzamide
CID 54833779
N-butyl-3-[[2-oxo-2-[3-(2-phenoxyethoxy)anilino]ethyl]amino]benzamide
CID 54834119

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide?
The IUPAC name of N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide (CID 54837288) is N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide.
What is the SMILES notation for N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide?
The canonical SMILES for N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide is CCCCNC(=O)c1cccc(NC(=O)CNc2cccc(NC(=O)CCc3ccccc3)c2)c1.
What is the InChIKey of N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide?
The InChIKey is ZQXOBUBPPGYYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-2-3-17-29-28(35)22-11-7-13-24(18-22)32-27(34)20-30-23-12-8-14-25(19-23)31-26(33)16-15-21-9-5-4-6-10-21/h4-14,18-19,30H,2-3,15-17,20H2,1H3,(H,29,35)(H,31,33)(H,32,34).
What are the key properties of N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide?
N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide has a molecular weight of 472.59 g/mol, XLogP of 4.84, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-[[2-[3-(3-phenylpropanoylamino)anilino]acetyl]amino]benzamide is sourced from PubChem (CID 54837288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).