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

C24H30N2O2 — CID 10091075

IUPACN-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide
SMILESCCCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIInChI=1S/C24H30N2O2/c1-2-10-22(27)25-18-9-15-20-14-8-16-21-24(20)28-23(26-21)17-7-6-13-19-11-4-3-5-12-19/h3-5,8,11-12,14,16H,2,6-7,9-10,13,15,17-18H2,1H3,(H,25,27)
InChIKeyLWYONHGZWAYLNB-UHFFFAOYSA-N
MW378.52 g/mol
LogP5.24
Rot. Bonds11

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

N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide (PubChem CID 10091075) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide.

Molecular Properties

Compound NameN-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide
PubChem CID10091075
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC NameN-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide
SMILESCCCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12
InChIInChI=1S/C24H30N2O2/c1-2-10-22(27)25-18-9-15-20-14-8-16-21-24(20)28-23(26-21)17-7-6-13-19-11-4-3-5-12-19/h3-5,8,11-12,14,16H,2,6-7,9-10,13,15,17-18H2,1H3,(H,25,27)
InChIKeyLWYONHGZWAYLNB-UHFFFAOYSA-N
XLogP5.24
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 55.24
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]butanamide?
The IUPAC name of N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide (CID 10091075) is N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide.
What is the SMILES notation for N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide?
The canonical SMILES for N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide is CCCC(=O)NCCCc1cccc2nc(CCCCc3ccccc3)oc12.
What is the InChIKey of N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide?
The InChIKey is LWYONHGZWAYLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-2-10-22(27)25-18-9-15-20-14-8-16-21-24(20)28-23(26-21)17-7-6-13-19-11-4-3-5-12-19/h3-5,8,11-12,14,16H,2,6-7,9-10,13,15,17-18H2,1H3,(H,25,27).
What are the key properties of N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide?
N-[3-[2-(4-phenylbutyl)-1,3-benzoxazol-7-yl]propyl]butanamide has a molecular weight of 378.52 g/mol, XLogP of 5.24, 11 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]butanamide is sourced from PubChem (CID 10091075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).