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

C27H52N2O — CID 11612248

IUPAC1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCNCC2)CC1
InChIInChI=1S/C27H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27(30)29-23-19-26(20-24-29)16-15-25-17-21-28-22-18-25/h25-26,28H,2-24H2,1H3
InChIKeyZWIPVMXBYYUQDB-UHFFFAOYSA-N
MW420.73 g/mol
LogP7.10
Rot. Bonds16

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

1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one (PubChem CID 11612248) has the molecular formula C27H52N2O and a molecular weight of 420.73 g/mol. Its IUPAC name is 1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one.

Molecular Properties

Compound Name1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one
PubChem CID11612248
Molecular FormulaC27H52N2O
Molecular Weight420.73 g/mol
Exact Mass420.41
IUPAC Name1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one
SMILESCCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCNCC2)CC1
InChIInChI=1S/C27H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27(30)29-23-19-26(20-24-29)16-15-25-17-21-28-22-18-25/h25-26,28H,2-24H2,1H3
InChIKeyZWIPVMXBYYUQDB-UHFFFAOYSA-N
XLogP7.10
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.73
LogP ≤ 57.10
H-Bond Donors ≤ 51
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-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one?
The IUPAC name of 1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one (CID 11612248) is 1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one.
What is the SMILES notation for 1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one?
The canonical SMILES for 1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one is CCCCCCCCCCCCCCC(=O)N1CCC(CCC2CCNCC2)CC1.
What is the InChIKey of 1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one?
The InChIKey is ZWIPVMXBYYUQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-27(30)29-23-19-26(20-24-29)16-15-25-17-21-28-22-18-25/h25-26,28H,2-24H2,1H3.
What are the key properties of 1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one?
1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one has a molecular weight of 420.73 g/mol, XLogP of 7.10, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]pentadecan-1-one is sourced from PubChem (CID 11612248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).