3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one

C17H23N3O — CID 151059181

IUPAC3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one
SMILESCN1CCN(c2ccc(C=C3CNCCC3=O)cc2)CC1
InChIInChI=1S/C17H23N3O/c1-19-8-10-20(11-9-19)16-4-2-14(3-5-16)12-15-13-18-7-6-17(15)21/h2-5,12,18H,6-11,13H2,1H3
InChIKeyMFUHACFEYARMCD-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.38
Rot. Bonds2

About 3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one

3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one (PubChem CID 151059181) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one
PubChem CID151059181
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one
SMILESCN1CCN(c2ccc(C=C3CNCCC3=O)cc2)CC1
InChIInChI=1S/C17H23N3O/c1-19-8-10-20(11-9-19)16-4-2-14(3-5-16)12-15-13-18-7-6-17(15)21/h2-5,12,18H,6-11,13H2,1H3
InChIKeyMFUHACFEYARMCD-UHFFFAOYSA-N
XLogP1.38
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of 3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one (CID 151059181) is 3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for 3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for 3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one is CN1CCN(c2ccc(C=C3CNCCC3=O)cc2)CC1.
What is the InChIKey of 3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one?
The InChIKey is MFUHACFEYARMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-19-8-10-20(11-9-19)16-4-2-14(3-5-16)12-15-13-18-7-6-17(15)21/h2-5,12,18H,6-11,13H2,1H3.
What are the key properties of 3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one?
3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one has a molecular weight of 285.39 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-methylpiperazin-1-yl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 151059181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).