3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one

C13H22N4O2 — CID 129330079

IUPAC3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C13H22N4O2/c1-3-19-9-4-12(18)17-8-7-16(2)11(10-17)13-14-5-6-15-13/h5-6,11H,3-4,7-10H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyHJJBBLALVXHIIH-NSHDSACASA-N
MW266.34 g/mol
LogP0.65
Rot. Bonds5

About 3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one

3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one (PubChem CID 129330079) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one
PubChem CID129330079
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Name3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one
SMILESCCOCCC(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1
InChIInChI=1S/C13H22N4O2/c1-3-19-9-4-12(18)17-8-7-16(2)11(10-17)13-14-5-6-15-13/h5-6,11H,3-4,7-10H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKeyHJJBBLALVXHIIH-NSHDSACASA-N
XLogP0.65
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one?
The IUPAC name of 3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one (CID 129330079) is 3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one is CCOCCC(=O)N1CCN(C)[C@H](c2ncc[nH]2)C1.
What is the InChIKey of 3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one?
The InChIKey is HJJBBLALVXHIIH-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O2/c1-3-19-9-4-12(18)17-8-7-16(2)11(10-17)13-14-5-6-15-13/h5-6,11H,3-4,7-10H2,1-2H3,(H,14,15)/t11-/m0/s1.
What are the key properties of 3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one?
3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one has a molecular weight of 266.34 g/mol, XLogP of 0.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 129330079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).