bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one)

C46H64N4O2 — CID 70278202

IUPACbis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one)
SMILESCCCCN1CCC(=O)CC1.CCCCN1CCC(=O)CC1.c1ccc(CNCc2ccccc2)cc1.c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/2C14H15N.2C9H17NO/c2*1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;2*1-2-3-6-10-7-4-9(11)5-8-10/h2*1-10,15H,11-12H2;2*2-8H2,1H3
InChIKeyFNPIIMLXWPNGLE-UHFFFAOYSA-N
MW705.04 g/mol
LogP8.86
Rot. Bonds14

About bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one)

bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one) (PubChem CID 70278202) has the molecular formula C46H64N4O2 and a molecular weight of 705.04 g/mol. Its IUPAC name is bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one).

Molecular Properties

Compound Namebis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one)
PubChem CID70278202
Molecular FormulaC46H64N4O2
Molecular Weight705.04 g/mol
Exact Mass704.50
IUPAC Namebis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one)
SMILESCCCCN1CCC(=O)CC1.CCCCN1CCC(=O)CC1.c1ccc(CNCc2ccccc2)cc1.c1ccc(CNCc2ccccc2)cc1
InChIInChI=1S/2C14H15N.2C9H17NO/c2*1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;2*1-2-3-6-10-7-4-9(11)5-8-10/h2*1-10,15H,11-12H2;2*2-8H2,1H3
InChIKeyFNPIIMLXWPNGLE-UHFFFAOYSA-N
XLogP8.86
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.04
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one)?
The IUPAC name of bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one) (CID 70278202) is bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one).
What is the SMILES notation for bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one)?
The canonical SMILES for bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one) is CCCCN1CCC(=O)CC1.CCCCN1CCC(=O)CC1.c1ccc(CNCc2ccccc2)cc1.c1ccc(CNCc2ccccc2)cc1.
What is the InChIKey of bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one)?
The InChIKey is FNPIIMLXWPNGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H15N.2C9H17NO/c2*1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14;2*1-2-3-6-10-7-4-9(11)5-8-10/h2*1-10,15H,11-12H2;2*2-8H2,1H3.
What are the key properties of bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one)?
bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one) has a molecular weight of 705.04 g/mol, XLogP of 8.86, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-benzyl-1-phenylmethanamine);bis(1-butylpiperidin-4-one) is sourced from PubChem (CID 70278202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).