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

C22H26N2O2 — CID 10089253

IUPACN-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide
SMILESCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIInChI=1S/C22H26N2O2/c1-17(25)23-16-8-13-19-12-7-14-20-22(19)26-21(24-20)15-6-5-11-18-9-3-2-4-10-18/h2-4,7,9-10,12,14H,5-6,8,11,13,15-16H2,1H3,(H,23,25)
InChIKeyKLZIVCBNXVDHNY-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.46
Rot. Bonds9

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

N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide (PubChem CID 10089253) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide
PubChem CID10089253
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC NameN-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide
SMILESCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIInChI=1S/C22H26N2O2/c1-17(25)23-16-8-13-19-12-7-14-20-22(19)26-21(24-20)15-6-5-11-18-9-3-2-4-10-18/h2-4,7,9-10,12,14H,5-6,8,11,13,15-16H2,1H3,(H,23,25)
InChIKeyKLZIVCBNXVDHNY-UHFFFAOYSA-N
XLogP4.46
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.46
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]acetamide?
The IUPAC name of N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide (CID 10089253) is N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide.
What is the SMILES notation for N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide?
The canonical SMILES for N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide is CC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12.
What is the InChIKey of N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide?
The InChIKey is KLZIVCBNXVDHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-17(25)23-16-8-13-19-12-7-14-20-22(19)26-21(24-20)15-6-5-11-18-9-3-2-4-10-18/h2-4,7,9-10,12,14H,5-6,8,11,13,15-16H2,1H3,(H,23,25).
What are the key properties of N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide?
N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]acetamide has a molecular weight of 350.46 g/mol, XLogP of 4.46, 9 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]acetamide is sourced from PubChem (CID 10089253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).