N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide

C17H23NO2 — CID 68852624

IUPACN-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide
SMILESCCCC(O)C#Cc1cccc(CCCNC(C)=O)c1
InChIInChI=1S/C17H23NO2/c1-3-6-17(20)11-10-16-8-4-7-15(13-16)9-5-12-18-14(2)19/h4,7-8,13,17,20H,3,5-6,9,12H2,1-2H3,(H,18,19)
InChIKeyOJIFDOMKCXMMBU-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.27
Rot. Bonds6

About N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide

N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide (PubChem CID 68852624) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide
PubChem CID68852624
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC NameN-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide
SMILESCCCC(O)C#Cc1cccc(CCCNC(C)=O)c1
InChIInChI=1S/C17H23NO2/c1-3-6-17(20)11-10-16-8-4-7-15(13-16)9-5-12-18-14(2)19/h4,7-8,13,17,20H,3,5-6,9,12H2,1-2H3,(H,18,19)
InChIKeyOJIFDOMKCXMMBU-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide?
The IUPAC name of N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide (CID 68852624) is N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide.
What is the SMILES notation for N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide?
The canonical SMILES for N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide is CCCC(O)C#Cc1cccc(CCCNC(C)=O)c1.
What is the InChIKey of N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide?
The InChIKey is OJIFDOMKCXMMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-6-17(20)11-10-16-8-4-7-15(13-16)9-5-12-18-14(2)19/h4,7-8,13,17,20H,3,5-6,9,12H2,1-2H3,(H,18,19).
What are the key properties of N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide?
N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide has a molecular weight of 273.38 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-hydroxyhex-1-ynyl)phenyl]propyl]acetamide is sourced from PubChem (CID 68852624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).