1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one

C17H22N2O4 — CID 94758704

IUPAC1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one
SMILESNc1cccc(OCCCn2cccc(OCCCO)c2=O)c1
InChIInChI=1S/C17H22N2O4/c18-14-5-1-6-15(13-14)22-11-3-9-19-8-2-7-16(17(19)21)23-12-4-10-20/h1-2,5-8,13,20H,3-4,9-12,18H2
InChIKeyMBWKKARWEPLLEM-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.66
Rot. Bonds9

About 1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one

1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one (PubChem CID 94758704) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is 1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one.

Molecular Properties

Compound Name1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one
PubChem CID94758704
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one
SMILESNc1cccc(OCCCn2cccc(OCCCO)c2=O)c1
InChIInChI=1S/C17H22N2O4/c18-14-5-1-6-15(13-14)22-11-3-9-19-8-2-7-16(17(19)21)23-12-4-10-20/h1-2,5-8,13,20H,3-4,9-12,18H2
InChIKeyMBWKKARWEPLLEM-UHFFFAOYSA-N
XLogP1.66
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one?
The IUPAC name of 1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one (CID 94758704) is 1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one.
What is the SMILES notation for 1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one?
The canonical SMILES for 1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one is Nc1cccc(OCCCn2cccc(OCCCO)c2=O)c1.
What is the InChIKey of 1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one?
The InChIKey is MBWKKARWEPLLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4/c18-14-5-1-6-15(13-14)22-11-3-9-19-8-2-7-16(17(19)21)23-12-4-10-20/h1-2,5-8,13,20H,3-4,9-12,18H2.
What are the key properties of 1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one?
1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one has a molecular weight of 318.37 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminophenoxy)propyl]-3-(3-hydroxypropoxy)pyridin-2-one is sourced from PubChem (CID 94758704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).