1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one

C17H26N2O — CID 86015263

IUPAC1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one
SMILESCCCCNc1ccc(CCN2CCC(=O)CC2)cc1
InChIInChI=1S/C17H26N2O/c1-2-3-11-18-16-6-4-15(5-7-16)8-12-19-13-9-17(20)10-14-19/h4-7,18H,2-3,8-14H2,1H3
InChIKeyAAITWLAMDMKZEX-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.11
Rot. Bonds7

About 1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one

1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one (PubChem CID 86015263) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one.

Molecular Properties

Compound Name1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one
PubChem CID86015263
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one
SMILESCCCCNc1ccc(CCN2CCC(=O)CC2)cc1
InChIInChI=1S/C17H26N2O/c1-2-3-11-18-16-6-4-15(5-7-16)8-12-19-13-9-17(20)10-14-19/h4-7,18H,2-3,8-14H2,1H3
InChIKeyAAITWLAMDMKZEX-UHFFFAOYSA-N
XLogP3.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one?
The IUPAC name of 1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one (CID 86015263) is 1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one.
What is the SMILES notation for 1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one?
The canonical SMILES for 1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one is CCCCNc1ccc(CCN2CCC(=O)CC2)cc1.
What is the InChIKey of 1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one?
The InChIKey is AAITWLAMDMKZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-2-3-11-18-16-6-4-15(5-7-16)8-12-19-13-9-17(20)10-14-19/h4-7,18H,2-3,8-14H2,1H3.
What are the key properties of 1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one?
1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one has a molecular weight of 274.41 g/mol, XLogP of 3.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(butylamino)phenyl]ethyl]piperidin-4-one is sourced from PubChem (CID 86015263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).