ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol

C17H31N3O4 — CID 172576142

IUPACethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol
SMILESCC.CC.O=[N+]([O-])c1ccc(N2CCC(OCCCO)CC2)cn1
InChIInChI=1S/C13H19N3O4.2C2H6/c17-8-1-9-20-12-4-6-15(7-5-12)11-2-3-13(14-10-11)16(18)19;2*1-2/h2-3,10,12,17H,1,4-9H2;2*1-2H3
InChIKeyOVLJLMJMLIGQPC-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.41
Rot. Bonds6

About ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol

ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol (PubChem CID 172576142) has the molecular formula C17H31N3O4 and a molecular weight of 341.45 g/mol. Its IUPAC name is ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol.

Molecular Properties

Compound Nameethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol
PubChem CID172576142
Molecular FormulaC17H31N3O4
Molecular Weight341.45 g/mol
Exact Mass341.23
IUPAC Nameethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol
SMILESCC.CC.O=[N+]([O-])c1ccc(N2CCC(OCCCO)CC2)cn1
InChIInChI=1S/C13H19N3O4.2C2H6/c17-8-1-9-20-12-4-6-15(7-5-12)11-2-3-13(14-10-11)16(18)19;2*1-2/h2-3,10,12,17H,1,4-9H2;2*1-2H3
InChIKeyOVLJLMJMLIGQPC-UHFFFAOYSA-N
XLogP3.41
TPSA88.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol?
The IUPAC name of ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol (CID 172576142) is ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol.
What is the SMILES notation for ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol?
The canonical SMILES for ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol is CC.CC.O=[N+]([O-])c1ccc(N2CCC(OCCCO)CC2)cn1.
What is the InChIKey of ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol?
The InChIKey is OVLJLMJMLIGQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4.2C2H6/c17-8-1-9-20-12-4-6-15(7-5-12)11-2-3-13(14-10-11)16(18)19;2*1-2/h2-3,10,12,17H,1,4-9H2;2*1-2H3.
What are the key properties of ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol?
ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol has a molecular weight of 341.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[1-(6-nitro-3-pyridinyl)piperidin-4-yl]oxypropan-1-ol is sourced from PubChem (CID 172576142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).