1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one

C13H21N3O2 — CID 70779579

IUPAC1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one
SMILESCC[C@H]1COCCN1C(=O)CCCn1ccnc1
InChIInChI=1S/C13H21N3O2/c1-2-12-10-18-9-8-16(12)13(17)4-3-6-15-7-5-14-11-15/h5,7,11-12H,2-4,6,8-10H2,1H3/t12-/m0/s1
InChIKeyCVCCPPXQZYSNCA-LBPRGKRZSA-N
MW251.33 g/mol
LogP1.30
Rot. Bonds5

About 1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one

1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one (PubChem CID 70779579) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one
PubChem CID70779579
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one
SMILESCC[C@H]1COCCN1C(=O)CCCn1ccnc1
InChIInChI=1S/C13H21N3O2/c1-2-12-10-18-9-8-16(12)13(17)4-3-6-15-7-5-14-11-15/h5,7,11-12H,2-4,6,8-10H2,1H3/t12-/m0/s1
InChIKeyCVCCPPXQZYSNCA-LBPRGKRZSA-N
XLogP1.30
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one?
The IUPAC name of 1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one (CID 70779579) is 1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one is CC[C@H]1COCCN1C(=O)CCCn1ccnc1.
What is the InChIKey of 1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one?
The InChIKey is CVCCPPXQZYSNCA-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-2-12-10-18-9-8-16(12)13(17)4-3-6-15-7-5-14-11-15/h5,7,11-12H,2-4,6,8-10H2,1H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one?
1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one has a molecular weight of 251.33 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-ethylmorpholin-4-yl]-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 70779579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).