3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine

C13H24N4O3S — CID 79736699

IUPAC3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESCCn1cnc(S(=O)(=O)N2CCC(OCCCN)CC2)c1
InChIInChI=1S/C13H24N4O3S/c1-2-16-10-13(15-11-16)21(18,19)17-7-4-12(5-8-17)20-9-3-6-14/h10-12H,2-9,14H2,1H3
InChIKeyGQSIYSBXTIZLGH-UHFFFAOYSA-N
MW316.43 g/mol
LogP0.42
Rot. Bonds7

About 3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine

3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine (PubChem CID 79736699) has the molecular formula C13H24N4O3S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine.

Molecular Properties

Compound Name3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
PubChem CID79736699
Molecular FormulaC13H24N4O3S
Molecular Weight316.43 g/mol
Exact Mass316.16
IUPAC Name3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine
SMILESCCn1cnc(S(=O)(=O)N2CCC(OCCCN)CC2)c1
InChIInChI=1S/C13H24N4O3S/c1-2-16-10-13(15-11-16)21(18,19)17-7-4-12(5-8-17)20-9-3-6-14/h10-12H,2-9,14H2,1H3
InChIKeyGQSIYSBXTIZLGH-UHFFFAOYSA-N
XLogP0.42
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-3-yl]ethanamine
CID 114802284
(3R)-1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 97048201
N-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]cyclopropanamine
CID 79369875
N-[[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]methyl]propan-2-amine
CID 79369882
3-[1-(4-ethoxyphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992789
4-(2-ethoxyethoxy)-1-(1-methylimidazol-4-yl)sulfonylpiperidine
CID 91907796
1-(1-ethylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 79373473
3-[1-(3-ethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992847
1-(1-ethylimidazol-4-yl)sulfonylpiperidin-3-amine;hydrochloride
CID 119959743
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
3-[1-(2,4,6-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine
CID 119992630
3-[1-(3,4,5-trifluorophenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992838

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The IUPAC name of 3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine (CID 79736699) is 3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine.
What is the SMILES notation for 3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The canonical SMILES for 3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine is CCn1cnc(S(=O)(=O)N2CCC(OCCCN)CC2)c1.
What is the InChIKey of 3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
The InChIKey is GQSIYSBXTIZLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-2-16-10-13(15-11-16)21(18,19)17-7-4-12(5-8-17)20-9-3-6-14/h10-12H,2-9,14H2,1H3.
What are the key properties of 3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine?
3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine has a molecular weight of 316.43 g/mol, XLogP of 0.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-ethylimidazol-4-yl)sulfonylpiperidin-4-yl]oxypropan-1-amine is sourced from PubChem (CID 79736699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).