N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide

C23H28N2O2 — CID 10361427

IUPACN-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide
SMILESCCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIInChI=1S/C23H28N2O2/c1-2-21(26)24-17-9-14-19-13-8-15-20-23(19)27-22(25-20)16-7-6-12-18-10-4-3-5-11-18/h3-5,8,10-11,13,15H,2,6-7,9,12,14,16-17H2,1H3,(H,24,26)
InChIKeyPTOVGUVIJNSFSE-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.85
Rot. Bonds10

About N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide

N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide (PubChem CID 10361427) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide.

Molecular Properties

Compound NameN-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide
PubChem CID10361427
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC NameN-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide
SMILESCCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIInChI=1S/C23H28N2O2/c1-2-21(26)24-17-9-14-19-13-8-15-20-23(19)27-22(25-20)16-7-6-12-18-10-4-3-5-11-18/h3-5,8,10-11,13,15H,2,6-7,9,12,14,16-17H2,1H3,(H,24,26)
InChIKeyPTOVGUVIJNSFSE-UHFFFAOYSA-N
XLogP4.85
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide?
The IUPAC name of N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide (CID 10361427) is N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide.
What is the SMILES notation for N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide?
The canonical SMILES for N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide is CCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12.
What is the InChIKey of N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide?
The InChIKey is PTOVGUVIJNSFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-2-21(26)24-17-9-14-19-13-8-15-20-23(19)27-22(25-20)16-7-6-12-18-10-4-3-5-11-18/h3-5,8,10-11,13,15H,2,6-7,9,12,14,16-17H2,1H3,(H,24,26).
What are the key properties of N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide?
N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide has a molecular weight of 364.49 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]propanamide is sourced from PubChem (CID 10361427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).