3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C23H32BrN3O3 — CID 155215884

IUPAC3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(Br)cc(C(O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C23H32BrN3O3/c1-5-27(18-6-8-30-9-7-18)21-12-17(24)11-19(16(21)4)22(28)25-13-20-14(2)10-15(3)26-23(20)29/h10-12,18,22,25,28H,5-9,13H2,1-4H3,(H,26,29)
InChIKeyXECXGEDAYRHEMI-UHFFFAOYSA-N
MW478.43 g/mol
LogP3.85
Rot. Bonds7

About 3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 155215884) has the molecular formula C23H32BrN3O3 and a molecular weight of 478.43 g/mol. Its IUPAC name is 3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID155215884
Molecular FormulaC23H32BrN3O3
Molecular Weight478.43 g/mol
Exact Mass477.16
IUPAC Name3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(Br)cc(C(O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C23H32BrN3O3/c1-5-27(18-6-8-30-9-7-18)21-12-17(24)11-19(16(21)4)22(28)25-13-20-14(2)10-15(3)26-23(20)29/h10-12,18,22,25,28H,5-9,13H2,1-4H3,(H,26,29)
InChIKeyXECXGEDAYRHEMI-UHFFFAOYSA-N
XLogP3.85
TPSA77.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 155215884) is 3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1cc(Br)cc(C(O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of 3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is XECXGEDAYRHEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrN3O3/c1-5-27(18-6-8-30-9-7-18)21-12-17(24)11-19(16(21)4)22(28)25-13-20-14(2)10-15(3)26-23(20)29/h10-12,18,22,25,28H,5-9,13H2,1-4H3,(H,26,29).
What are the key properties of 3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 478.43 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 155215884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).