N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide

C22H25N3O4 — CID 86986290

IUPACN-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C22H25N3O4/c1-2-3-13-23-21(27)17-10-8-16(9-11-17)15-24-20(26)12-14-25-18-6-4-5-7-19(18)29-22(25)28/h4-11H,2-3,12-15H2,1H3,(H,23,27)(H,24,26)
InChIKeyQKJMIDXQOPOVTJ-UHFFFAOYSA-N
MW395.46 g/mol
LogP2.83
Rot. Bonds9

About N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide

N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide (PubChem CID 86986290) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide
PubChem CID86986290
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC NameN-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide
SMILESCCCCNC(=O)c1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)cc1
InChIInChI=1S/C22H25N3O4/c1-2-3-13-23-21(27)17-10-8-16(9-11-17)15-24-20(26)12-14-25-18-6-4-5-7-19(18)29-22(25)28/h4-11H,2-3,12-15H2,1H3,(H,23,27)(H,24,26)
InChIKeyQKJMIDXQOPOVTJ-UHFFFAOYSA-N
XLogP2.83
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyanophenyl)methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 52571612
4-ethyl-N'-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyl]benzohydrazide
CID 134049177
3-(2-oxo-1,3-benzoxazol-3-yl)-N-(3-phenylpropyl)propanamide
CID 27844689
4-methoxy-N-[2-[4-(2-oxo-1,3-benzoxazol-3-yl)butanoylamino]ethyl]benzamide
CID 55879575
N-butyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 4808042
N-[[4-(methylsulfamoyl)phenyl]methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 46454589
N-heptan-2-yl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51197900
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 51195650
N-[[3-(dimethylamino)phenyl]methyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 47088605
N-(2-aminoethyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 82344583
N-[(4-butoxy-3-methoxyphenyl)methyl]-4-(2-oxo-1,3-benzoxazol-3-yl)butanamide
CID 39971590
N,N-dimethyl-4-[[[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]methyl]benzamide
CID 134039189

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide?
The IUPAC name of N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide (CID 86986290) is N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide.
What is the SMILES notation for N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide?
The canonical SMILES for N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide is CCCCNC(=O)c1ccc(CNC(=O)CCn2c(=O)oc3ccccc32)cc1.
What is the InChIKey of N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide?
The InChIKey is QKJMIDXQOPOVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-2-3-13-23-21(27)17-10-8-16(9-11-17)15-24-20(26)12-14-25-18-6-4-5-7-19(18)29-22(25)28/h4-11H,2-3,12-15H2,1H3,(H,23,27)(H,24,26).
What are the key properties of N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide?
N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide has a molecular weight of 395.46 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[[3-(2-oxo-1,3-benzoxazol-3-yl)propanoylamino]methyl]benzamide is sourced from PubChem (CID 86986290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).