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

C20H22N2O2 — CID 22718596

IUPACN-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide
SMILESCCCC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIInChI=1S/C20H22N2O2/c1-2-8-18(23)21-14-7-12-15-11-6-13-17-19(15)24-20(22-17)16-9-4-3-5-10-16/h3-6,9-11,13H,2,7-8,12,14H2,1H3,(H,21,23)
InChIKeyRKTXHOLGAXWRDS-UHFFFAOYSA-N
MW322.41 g/mol
LogP4.34
Rot. Bonds7

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

N-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide (PubChem CID 22718596) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is N-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide.

Molecular Properties

Compound NameN-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide
PubChem CID22718596
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC NameN-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide
SMILESCCCC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12
InChIInChI=1S/C20H22N2O2/c1-2-8-18(23)21-14-7-12-15-11-6-13-17-19(15)24-20(22-17)16-9-4-3-5-10-16/h3-6,9-11,13H,2,7-8,12,14H2,1H3,(H,21,23)
InChIKeyRKTXHOLGAXWRDS-UHFFFAOYSA-N
XLogP4.34
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.34
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-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide?
The IUPAC name of N-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide (CID 22718596) is N-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide.
What is the SMILES notation for N-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide?
The canonical SMILES for N-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide is CCCC(=O)NCCCc1cccc2nc(-c3ccccc3)oc12.
What is the InChIKey of N-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide?
The InChIKey is RKTXHOLGAXWRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-2-8-18(23)21-14-7-12-15-11-6-13-17-19(15)24-20(22-17)16-9-4-3-5-10-16/h3-6,9-11,13H,2,7-8,12,14H2,1H3,(H,21,23).
What are the key properties of N-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide?
N-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide has a molecular weight of 322.41 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-phenyl-1,3-benzoxazol-7-yl)propyl]butanamide is sourced from PubChem (CID 22718596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).