1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one

C28H54N2O — CID 11576427

IUPAC1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCN(C)CC2)CC1
InChIInChI=1S/C28H54N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-28(31)30-24-20-27(21-25-30)17-16-26-18-22-29(2)23-19-26/h26-27H,3-25H2,1-2H3
InChIKeyPNPBQWBSRANMEX-UHFFFAOYSA-N
MW434.75 g/mol
LogP7.44
Rot. Bonds16

About 1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one

1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one (PubChem CID 11576427) has the molecular formula C28H54N2O and a molecular weight of 434.75 g/mol. Its IUPAC name is 1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one
PubChem CID11576427
Molecular FormulaC28H54N2O
Molecular Weight434.75 g/mol
Exact Mass434.42
IUPAC Name1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCN(C)CC2)CC1
InChIInChI=1S/C28H54N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-28(31)30-24-20-27(21-25-30)17-16-26-18-22-29(2)23-19-26/h26-27H,3-25H2,1-2H3
InChIKeyPNPBQWBSRANMEX-UHFFFAOYSA-N
XLogP7.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.75
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one?
The IUPAC name of 1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one (CID 11576427) is 1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one.
What is the SMILES notation for 1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one?
The canonical SMILES for 1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one is CCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCN(C)CC2)CC1.
What is the InChIKey of 1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one?
The InChIKey is PNPBQWBSRANMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-28(31)30-24-20-27(21-25-30)17-16-26-18-22-29(2)23-19-26/h26-27H,3-25H2,1-2H3.
What are the key properties of 1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one?
1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one has a molecular weight of 434.75 g/mol, XLogP of 7.44, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-methylpiperidin-4-yl)ethyl]piperidin-1-yl]pentadecan-1-one is sourced from PubChem (CID 11576427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).