3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one

C12H20N4O2 — CID 104943623

IUPAC3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](N)c1cncn1CCC(=O)N1CCOCC1
InChIInChI=1S/C12H20N4O2/c1-10(13)11-8-14-9-16(11)3-2-12(17)15-4-6-18-7-5-15/h8-10H,2-7,13H2,1H3/t10-/m0/s1
InChIKeyAOJITSQWZCNKKY-JTQLQIEISA-N
MW252.32 g/mol
LogP0.15
Rot. Bonds4

About 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one

3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one (PubChem CID 104943623) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one
PubChem CID104943623
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one
SMILESC[C@H](N)c1cncn1CCC(=O)N1CCOCC1
InChIInChI=1S/C12H20N4O2/c1-10(13)11-8-14-9-16(11)3-2-12(17)15-4-6-18-7-5-15/h8-10H,2-7,13H2,1H3/t10-/m0/s1
InChIKeyAOJITSQWZCNKKY-JTQLQIEISA-N
XLogP0.15
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The IUPAC name of 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one (CID 104943623) is 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one is C[C@H](N)c1cncn1CCC(=O)N1CCOCC1.
What is the InChIKey of 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one?
The InChIKey is AOJITSQWZCNKKY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H20N4O2/c1-10(13)11-8-14-9-16(11)3-2-12(17)15-4-6-18-7-5-15/h8-10H,2-7,13H2,1H3/t10-/m0/s1.
What are the key properties of 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one?
3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one has a molecular weight of 252.32 g/mol, XLogP of 0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1S)-1-aminoethyl]imidazol-1-yl]-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 104943623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).