1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one

C26H30N2O4 — CID 21474281

IUPAC1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one
SMILESNCCn1ccc(=O)c(OCc2ccccc2)c1C(OC1CCCCO1)c1ccccc1
InChIInChI=1S/C26H30N2O4/c27-15-17-28-16-14-22(29)26(31-19-20-9-3-1-4-10-20)24(28)25(21-11-5-2-6-12-21)32-23-13-7-8-18-30-23/h1-6,9-12,14,16,23,25H,7-8,13,15,17-19,27H2
InChIKeyFKKLBOKXPOSONP-UHFFFAOYSA-N
MW434.54 g/mol
LogP4.02
Rot. Bonds9

About 1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one

1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one (PubChem CID 21474281) has the molecular formula C26H30N2O4 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one.

Molecular Properties

Compound Name1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one
PubChem CID21474281
Molecular FormulaC26H30N2O4
Molecular Weight434.54 g/mol
Exact Mass434.22
IUPAC Name1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one
SMILESNCCn1ccc(=O)c(OCc2ccccc2)c1C(OC1CCCCO1)c1ccccc1
InChIInChI=1S/C26H30N2O4/c27-15-17-28-16-14-22(29)26(31-19-20-9-3-1-4-10-20)24(28)25(21-11-5-2-6-12-21)32-23-13-7-8-18-30-23/h1-6,9-12,14,16,23,25H,7-8,13,15,17-19,27H2
InChIKeyFKKLBOKXPOSONP-UHFFFAOYSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one?
The IUPAC name of 1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one (CID 21474281) is 1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one.
What is the SMILES notation for 1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one?
The canonical SMILES for 1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one is NCCn1ccc(=O)c(OCc2ccccc2)c1C(OC1CCCCO1)c1ccccc1.
What is the InChIKey of 1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one?
The InChIKey is FKKLBOKXPOSONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4/c27-15-17-28-16-14-22(29)26(31-19-20-9-3-1-4-10-20)24(28)25(21-11-5-2-6-12-21)32-23-13-7-8-18-30-23/h1-6,9-12,14,16,23,25H,7-8,13,15,17-19,27H2.
What are the key properties of 1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one?
1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one has a molecular weight of 434.54 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-2-[oxan-2-yloxy(phenyl)methyl]-3-phenylmethoxypyridin-4-one is sourced from PubChem (CID 21474281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).