(2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one

C16H28N4O2 — CID 97334466

IUPAC(2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one
SMILESCC(C)[C@H](NCc1nccn1C(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C16H28N4O2/c1-12(2)15(16(21)19-7-9-22-10-8-19)18-11-14-17-5-6-20(14)13(3)4/h5-6,12-13,15,18H,7-11H2,1-4H3/t15-/m0/s1
InChIKeyONNAHGHEICRVEQ-HNNXBMFYSA-N
MW308.43 g/mol
LogP1.44
Rot. Bonds6

About (2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one

(2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one (PubChem CID 97334466) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is (2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one.

Molecular Properties

Compound Name(2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one
PubChem CID97334466
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name(2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one
SMILESCC(C)[C@H](NCc1nccn1C(C)C)C(=O)N1CCOCC1
InChIInChI=1S/C16H28N4O2/c1-12(2)15(16(21)19-7-9-22-10-8-19)18-11-14-17-5-6-20(14)13(3)4/h5-6,12-13,15,18H,7-11H2,1-4H3/t15-/m0/s1
InChIKeyONNAHGHEICRVEQ-HNNXBMFYSA-N
XLogP1.44
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one?
The IUPAC name of (2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one (CID 97334466) is (2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one.
What is the SMILES notation for (2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one?
The canonical SMILES for (2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one is CC(C)[C@H](NCc1nccn1C(C)C)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one?
The InChIKey is ONNAHGHEICRVEQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-12(2)15(16(21)19-7-9-22-10-8-19)18-11-14-17-5-6-20(14)13(3)4/h5-6,12-13,15,18H,7-11H2,1-4H3/t15-/m0/s1.
What are the key properties of (2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one?
(2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one has a molecular weight of 308.43 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-1-morpholin-4-yl-2-[(1-propan-2-ylimidazol-2-yl)methylamino]butan-1-one is sourced from PubChem (CID 97334466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).