1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one

C20H25N3O — CID 167684149

IUPAC1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one
SMILESCN1CCN(C(C(=O)CCc2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C20H25N3O/c1-22-12-14-23(15-13-22)20(18-8-5-11-21-16-18)19(24)10-9-17-6-3-2-4-7-17/h2-8,11,16,20H,9-10,12-15H2,1H3
InChIKeyDKKVHBUDXSAGBX-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.57
Rot. Bonds6

About 1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one

1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one (PubChem CID 167684149) has the molecular formula C20H25N3O and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one
PubChem CID167684149
Molecular FormulaC20H25N3O
Molecular Weight323.44 g/mol
Exact Mass323.20
IUPAC Name1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one
SMILESCN1CCN(C(C(=O)CCc2ccccc2)c2cccnc2)CC1
InChIInChI=1S/C20H25N3O/c1-22-12-14-23(15-13-22)20(18-8-5-11-21-16-18)19(24)10-9-17-6-3-2-4-7-17/h2-8,11,16,20H,9-10,12-15H2,1H3
InChIKeyDKKVHBUDXSAGBX-UHFFFAOYSA-N
XLogP2.57
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylacetamide
CID 164930531
N-[2-(4-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-3-ylacetamide
CID 177383040
N-[(1-methylpiperidin-4-yl)methyl]-2-morpholin-4-yl-N-(2-phenylethyl)-2-pyridin-3-ylacetamide
CID 45182987
4-[2-[(2-pyridin-3-yl-2-pyrrolidin-1-ylacetyl)amino]ethyl]benzoic acid
CID 72885948
benzyl 2-(4-methylpiperazin-1-yl)-2-phenylacetate
CID 66648860
N-[2-(4-methylpiperazin-1-yl)-2-oxo-1-phenylethyl]-4-pyridin-3-ylbutanamide
CID 110626227
N'-[(2R)-2-(4-ethylpiperazin-1-yl)-2-pyridin-3-ylethyl]-N-(2-phenylethyl)oxamide
CID 51631275
(2S)-2-piperazin-1-yl-2-pyridin-3-ylacetic acid
CID 93409129
1-piperidin-1-yl-1-pyridin-3-ylpropan-2-one
CID 116860071
1-[(1-benzyltetrazol-5-yl)-pyridin-3-ylmethyl]-4-methylpiperazine;deuteriomethane
CID 167557248
N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-pyridin-3-ylbutanamide
CID 110622335
1-(4-methylpiperazin-1-yl)-2-pyridin-3-ylpropan-1-one
CID 18715054

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one (CID 167684149) is 1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one is CN1CCN(C(C(=O)CCc2ccccc2)c2cccnc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one?
The InChIKey is DKKVHBUDXSAGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O/c1-22-12-14-23(15-13-22)20(18-8-5-11-21-16-18)19(24)10-9-17-6-3-2-4-7-17/h2-8,11,16,20H,9-10,12-15H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one?
1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one has a molecular weight of 323.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-4-phenyl-1-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 167684149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).