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

C12H14N2O2 — CID 22718532

IUPACN-[3-(1,3-benzoxazol-7-yl)propyl]acetamide
SMILESCC(=O)NCCCc1cccc2ncoc12
InChIInChI=1S/C12H14N2O2/c1-9(15)13-7-3-5-10-4-2-6-11-12(10)16-8-14-11/h2,4,6,8H,3,5,7H2,1H3,(H,13,15)
InChIKeyUVCQHPPYUDDOEQ-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.90
Rot. Bonds4

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

N-[3-(1,3-benzoxazol-7-yl)propyl]acetamide (PubChem CID 22718532) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is N-[3-(1,3-benzoxazol-7-yl)propyl]acetamide.

Molecular Properties

Compound NameN-[3-(1,3-benzoxazol-7-yl)propyl]acetamide
PubChem CID22718532
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC NameN-[3-(1,3-benzoxazol-7-yl)propyl]acetamide
SMILESCC(=O)NCCCc1cccc2ncoc12
InChIInChI=1S/C12H14N2O2/c1-9(15)13-7-3-5-10-4-2-6-11-12(10)16-8-14-11/h2,4,6,8H,3,5,7H2,1H3,(H,13,15)
InChIKeyUVCQHPPYUDDOEQ-UHFFFAOYSA-N
XLogP1.90
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.90
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]acetamide?
The IUPAC name of N-[3-(1,3-benzoxazol-7-yl)propyl]acetamide (CID 22718532) is N-[3-(1,3-benzoxazol-7-yl)propyl]acetamide.
What is the SMILES notation for N-[3-(1,3-benzoxazol-7-yl)propyl]acetamide?
The canonical SMILES for N-[3-(1,3-benzoxazol-7-yl)propyl]acetamide is CC(=O)NCCCc1cccc2ncoc12.
What is the InChIKey of N-[3-(1,3-benzoxazol-7-yl)propyl]acetamide?
The InChIKey is UVCQHPPYUDDOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9(15)13-7-3-5-10-4-2-6-11-12(10)16-8-14-11/h2,4,6,8H,3,5,7H2,1H3,(H,13,15).
What are the key properties of N-[3-(1,3-benzoxazol-7-yl)propyl]acetamide?
N-[3-(1,3-benzoxazol-7-yl)propyl]acetamide has a molecular weight of 218.26 g/mol, XLogP of 1.90, 4 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]acetamide is sourced from PubChem (CID 22718532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).