1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate

C16H22N2O4 — CID 67920653

IUPAC1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate
SMILESO.O=c1ccccn1CCCOCCCOc1ccccn1
InChIInChI=1S/C16H20N2O3.H2O/c19-16-8-2-4-10-18(16)11-5-12-20-13-6-14-21-15-7-1-3-9-17-15;/h1-4,7-10H,5-6,11-14H2;1H2
InChIKeyLYEWQESNZKMNCS-UHFFFAOYSA-N
MW306.36 g/mol
LogP1.29
Rot. Bonds9

About 1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate

1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate (PubChem CID 67920653) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate.

Molecular Properties

Compound Name1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate
PubChem CID67920653
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate
SMILESO.O=c1ccccn1CCCOCCCOc1ccccn1
InChIInChI=1S/C16H20N2O3.H2O/c19-16-8-2-4-10-18(16)11-5-12-20-13-6-14-21-15-7-1-3-9-17-15;/h1-4,7-10H,5-6,11-14H2;1H2
InChIKeyLYEWQESNZKMNCS-UHFFFAOYSA-N
XLogP1.29
TPSA84.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate?
The IUPAC name of 1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate (CID 67920653) is 1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate.
What is the SMILES notation for 1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate?
The canonical SMILES for 1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate is O.O=c1ccccn1CCCOCCCOc1ccccn1.
What is the InChIKey of 1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate?
The InChIKey is LYEWQESNZKMNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3.H2O/c19-16-8-2-4-10-18(16)11-5-12-20-13-6-14-21-15-7-1-3-9-17-15;/h1-4,7-10H,5-6,11-14H2;1H2.
What are the key properties of 1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate?
1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate has a molecular weight of 306.36 g/mol, XLogP of 1.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-pyridin-2-yloxypropoxy)propyl]pyridin-2-one;hydrate is sourced from PubChem (CID 67920653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).