bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one)

C22H48N4O2 — CID 70274955

IUPACbis(N-ethylethanamine);bis(1-ethylpiperidin-4-one)
SMILESCCN1CCC(=O)CC1.CCN1CCC(=O)CC1.CCNCC.CCNCC
InChIInChI=1S/2C7H13NO.2C4H11N/c2*1-2-8-5-3-7(9)4-6-8;2*1-3-5-4-2/h2*2-6H2,1H3;2*5H,3-4H2,1-2H3
InChIKeyNKXVDZCDZIUBKT-UHFFFAOYSA-N
MW400.65 g/mol
LogP2.57
Rot. Bonds6

About bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one)

bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one) (PubChem CID 70274955) has the molecular formula C22H48N4O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one).

Molecular Properties

Compound Namebis(N-ethylethanamine);bis(1-ethylpiperidin-4-one)
PubChem CID70274955
Molecular FormulaC22H48N4O2
Molecular Weight400.65 g/mol
Exact Mass400.38
IUPAC Namebis(N-ethylethanamine);bis(1-ethylpiperidin-4-one)
SMILESCCN1CCC(=O)CC1.CCN1CCC(=O)CC1.CCNCC.CCNCC
InChIInChI=1S/2C7H13NO.2C4H11N/c2*1-2-8-5-3-7(9)4-6-8;2*1-3-5-4-2/h2*2-6H2,1H3;2*5H,3-4H2,1-2H3
InChIKeyNKXVDZCDZIUBKT-UHFFFAOYSA-N
XLogP2.57
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.65
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one)?
The IUPAC name of bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one) (CID 70274955) is bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one).
What is the SMILES notation for bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one)?
The canonical SMILES for bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one) is CCN1CCC(=O)CC1.CCN1CCC(=O)CC1.CCNCC.CCNCC.
What is the InChIKey of bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one)?
The InChIKey is NKXVDZCDZIUBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H13NO.2C4H11N/c2*1-2-8-5-3-7(9)4-6-8;2*1-3-5-4-2/h2*2-6H2,1H3;2*5H,3-4H2,1-2H3.
What are the key properties of bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one)?
bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one) has a molecular weight of 400.65 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-ethylethanamine);bis(1-ethylpiperidin-4-one) is sourced from PubChem (CID 70274955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).