bis(1-butylpiperidin-4-one);bis(N-methylmethanamine)

C22H48N4O2 — CID 70277216

IUPACbis(1-butylpiperidin-4-one);bis(N-methylmethanamine)
SMILESCCCCN1CCC(=O)CC1.CCCCN1CCC(=O)CC1.CNC.CNC
InChIInChI=1S/2C9H17NO.2C2H7N/c2*1-2-3-6-10-7-4-9(11)5-8-10;2*1-3-2/h2*2-8H2,1H3;2*3H,1-2H3
InChIKeySJSCOJVMGPFPLF-UHFFFAOYSA-N
MW400.65 g/mol
LogP2.57
Rot. Bonds6

About bis(1-butylpiperidin-4-one);bis(N-methylmethanamine)

bis(1-butylpiperidin-4-one);bis(N-methylmethanamine) (PubChem CID 70277216) has the molecular formula C22H48N4O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is bis(1-butylpiperidin-4-one);bis(N-methylmethanamine).

Molecular Properties

Compound Namebis(1-butylpiperidin-4-one);bis(N-methylmethanamine)
PubChem CID70277216
Molecular FormulaC22H48N4O2
Molecular Weight400.65 g/mol
Exact Mass400.38
IUPAC Namebis(1-butylpiperidin-4-one);bis(N-methylmethanamine)
SMILESCCCCN1CCC(=O)CC1.CCCCN1CCC(=O)CC1.CNC.CNC
InChIInChI=1S/2C9H17NO.2C2H7N/c2*1-2-3-6-10-7-4-9(11)5-8-10;2*1-3-2/h2*2-8H2,1H3;2*3H,1-2H3
InChIKeySJSCOJVMGPFPLF-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(1-butylpiperidin-4-one);bis(N-methylmethanamine)?
The IUPAC name of bis(1-butylpiperidin-4-one);bis(N-methylmethanamine) (CID 70277216) is bis(1-butylpiperidin-4-one);bis(N-methylmethanamine).
What is the SMILES notation for bis(1-butylpiperidin-4-one);bis(N-methylmethanamine)?
The canonical SMILES for bis(1-butylpiperidin-4-one);bis(N-methylmethanamine) is CCCCN1CCC(=O)CC1.CCCCN1CCC(=O)CC1.CNC.CNC.
What is the InChIKey of bis(1-butylpiperidin-4-one);bis(N-methylmethanamine)?
The InChIKey is SJSCOJVMGPFPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H17NO.2C2H7N/c2*1-2-3-6-10-7-4-9(11)5-8-10;2*1-3-2/h2*2-8H2,1H3;2*3H,1-2H3.
What are the key properties of bis(1-butylpiperidin-4-one);bis(N-methylmethanamine)?
bis(1-butylpiperidin-4-one);bis(N-methylmethanamine) 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(1-butylpiperidin-4-one);bis(N-methylmethanamine) is sourced from PubChem (CID 70277216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).