5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one

C18H25N3O2 — CID 126582765

IUPAC5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one
SMILESCCOC[C@H](C)Nc1cc(-c2cc(C)c(=O)n(C)c2)ccc1N
InChIInChI=1S/C18H25N3O2/c1-5-23-11-13(3)20-17-9-14(6-7-16(17)19)15-8-12(2)18(22)21(4)10-15/h6-10,13,20H,5,11,19H2,1-4H3/t13-/m0/s1
InChIKeyXBAQQNKIOFMJHN-ZDUSSCGKSA-N
MW315.42 g/mol
LogP2.78
Rot. Bonds6

About 5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one

5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one (PubChem CID 126582765) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is 5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one.

Molecular Properties

Compound Name5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one
PubChem CID126582765
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one
SMILESCCOC[C@H](C)Nc1cc(-c2cc(C)c(=O)n(C)c2)ccc1N
InChIInChI=1S/C18H25N3O2/c1-5-23-11-13(3)20-17-9-14(6-7-16(17)19)15-8-12(2)18(22)21(4)10-15/h6-10,13,20H,5,11,19H2,1-4H3/t13-/m0/s1
InChIKeyXBAQQNKIOFMJHN-ZDUSSCGKSA-N
XLogP2.78
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one?
The IUPAC name of 5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one (CID 126582765) is 5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one.
What is the SMILES notation for 5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one?
The canonical SMILES for 5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one is CCOC[C@H](C)Nc1cc(-c2cc(C)c(=O)n(C)c2)ccc1N.
What is the InChIKey of 5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one?
The InChIKey is XBAQQNKIOFMJHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-5-23-11-13(3)20-17-9-14(6-7-16(17)19)15-8-12(2)18(22)21(4)10-15/h6-10,13,20H,5,11,19H2,1-4H3/t13-/m0/s1.
What are the key properties of 5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one?
5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one has a molecular weight of 315.42 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-amino-3-[[(2S)-1-ethoxypropan-2-yl]amino]phenyl]-1,3-dimethylpyridin-2-one is sourced from PubChem (CID 126582765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).