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

C13H16N2O2 — CID 22718564

IUPACN-[3-(1,3-benzoxazol-7-yl)propyl]propanamide
SMILESCCC(=O)NCCCc1cccc2ncoc12
InChIInChI=1S/C13H16N2O2/c1-2-12(16)14-8-4-6-10-5-3-7-11-13(10)17-9-15-11/h3,5,7,9H,2,4,6,8H2,1H3,(H,14,16)
InChIKeyKCCKMLVZBSMOBW-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.29
Rot. Bonds5

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

N-[3-(1,3-benzoxazol-7-yl)propyl]propanamide (PubChem CID 22718564) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-7-yl)propyl]propanamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-7-yl)propyl]propanamide
PubChem CID22718564
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC NameN-[3-(1,3-benzoxazol-7-yl)propyl]propanamide
SMILESCCC(=O)NCCCc1cccc2ncoc12
InChIInChI=1S/C13H16N2O2/c1-2-12(16)14-8-4-6-10-5-3-7-11-13(10)17-9-15-11/h3,5,7,9H,2,4,6,8H2,1H3,(H,14,16)
InChIKeyKCCKMLVZBSMOBW-UHFFFAOYSA-N
XLogP2.29
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.29
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-(1,3-benzoxazol-7-yl)propyl]propanamide?
The IUPAC name of N-[3-(1,3-benzoxazol-7-yl)propyl]propanamide (CID 22718564) is N-[3-(1,3-benzoxazol-7-yl)propyl]propanamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-7-yl)propyl]propanamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-7-yl)propyl]propanamide is CCC(=O)NCCCc1cccc2ncoc12.
What is the InChIKey of N-[3-(1,3-benzoxazol-7-yl)propyl]propanamide?
The InChIKey is KCCKMLVZBSMOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-2-12(16)14-8-4-6-10-5-3-7-11-13(10)17-9-15-11/h3,5,7,9H,2,4,6,8H2,1H3,(H,14,16).
What are the key properties of N-[3-(1,3-benzoxazol-7-yl)propyl]propanamide?
N-[3-(1,3-benzoxazol-7-yl)propyl]propanamide has a molecular weight of 232.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzoxazol-7-yl)propyl]propanamide is sourced from PubChem (CID 22718564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).