ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one

C24H41N3O3 — CID 171554323

IUPACethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one
SMILESCC.CCC(=O)Cc1ccc(OCCCN2CCN(C(=O)CCC(C)C)CC2)nc1
InChIInChI=1S/C22H35N3O3.C2H6/c1-4-20(26)16-19-7-8-21(23-17-19)28-15-5-10-24-11-13-25(14-12-24)22(27)9-6-18(2)3;1-2/h7-8,17-18H,4-6,9-16H2,1-3H3;1-2H3
InChIKeyFPXHKAZWYCJPQH-UHFFFAOYSA-N
MW419.61 g/mol
LogP3.98
Rot. Bonds11

About ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one

ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one (PubChem CID 171554323) has the molecular formula C24H41N3O3 and a molecular weight of 419.61 g/mol. Its IUPAC name is ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Nameethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one
PubChem CID171554323
Molecular FormulaC24H41N3O3
Molecular Weight419.61 g/mol
Exact Mass419.31
IUPAC Nameethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one
SMILESCC.CCC(=O)Cc1ccc(OCCCN2CCN(C(=O)CCC(C)C)CC2)nc1
InChIInChI=1S/C22H35N3O3.C2H6/c1-4-20(26)16-19-7-8-21(23-17-19)28-15-5-10-24-11-13-25(14-12-24)22(27)9-6-18(2)3;1-2/h7-8,17-18H,4-6,9-16H2,1-3H3;1-2H3
InChIKeyFPXHKAZWYCJPQH-UHFFFAOYSA-N
XLogP3.98
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.61
LogP ≤ 53.98
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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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one?
The IUPAC name of ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one (CID 171554323) is ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one.
What is the SMILES notation for ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one?
The canonical SMILES for ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one is CC.CCC(=O)Cc1ccc(OCCCN2CCN(C(=O)CCC(C)C)CC2)nc1.
What is the InChIKey of ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one?
The InChIKey is FPXHKAZWYCJPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O3.C2H6/c1-4-20(26)16-19-7-8-21(23-17-19)28-15-5-10-24-11-13-25(14-12-24)22(27)9-6-18(2)3;1-2/h7-8,17-18H,4-6,9-16H2,1-3H3;1-2H3.
What are the key properties of ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one?
ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one has a molecular weight of 419.61 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-[4-[3-[[5-(2-oxobutyl)-2-pyridinyl]oxy]propyl]piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 171554323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).