2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one

C17H33N3O5S — CID 48675846

IUPAC2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCCCOC(C)C(=O)N1CCN(S(=O)(=O)N2CC(C)OC(C)C2)CC1
InChIInChI=1S/C17H33N3O5S/c1-5-6-11-24-16(4)17(21)18-7-9-19(10-8-18)26(22,23)20-12-14(2)25-15(3)13-20/h14-16H,5-13H2,1-4H3
InChIKeySEYIKOGXGDAGBV-UHFFFAOYSA-N
MW391.53 g/mol
LogP0.69
Rot. Bonds7

About 2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one

2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 48675846) has the molecular formula C17H33N3O5S and a molecular weight of 391.53 g/mol. Its IUPAC name is 2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID48675846
Molecular FormulaC17H33N3O5S
Molecular Weight391.53 g/mol
Exact Mass391.21
IUPAC Name2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCCCCOC(C)C(=O)N1CCN(S(=O)(=O)N2CC(C)OC(C)C2)CC1
InChIInChI=1S/C17H33N3O5S/c1-5-6-11-24-16(4)17(21)18-7-9-19(10-8-18)26(22,23)20-12-14(2)25-15(3)13-20/h14-16H,5-13H2,1-4H3
InChIKeySEYIKOGXGDAGBV-UHFFFAOYSA-N
XLogP0.69
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-4-methylpentan-1-one;hydrochloride
CID 119730763
1-(4-aminopiperidin-1-yl)-2-butoxypropan-1-one;hydrochloride
CID 119376332
1-[(3R)-3-aminopyrrolidin-1-yl]-2-butoxypropan-1-one
CID 119412902
4-amino-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]pentan-1-one
CID 120560564
2-butoxy-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119580184
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-(4-hexoxy-3-methoxyphenyl)methanone
CID 55601246
2-butoxy-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546364
2-butoxy-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119624880
(2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid
CID 125149387
(2R)-4-[(2R)-2-butoxypropanoyl]morpholine-2-carboxylic acid
CID 125150816
(2R)-2-butoxy-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 124732296
(2R)-2-butoxy-1-[4-[(1S,2S)-2-hydroxycyclopentyl]piperazin-1-yl]propan-1-one
CID 95758847

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of 2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one (CID 48675846) is 2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for 2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one is CCCCOC(C)C(=O)N1CCN(S(=O)(=O)N2CC(C)OC(C)C2)CC1.
What is the InChIKey of 2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is SEYIKOGXGDAGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O5S/c1-5-6-11-24-16(4)17(21)18-7-9-19(10-8-18)26(22,23)20-12-14(2)25-15(3)13-20/h14-16H,5-13H2,1-4H3.
What are the key properties of 2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one?
2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 391.53 g/mol, XLogP of 0.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 48675846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).