1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one

C19H19N3O — CID 170672255

IUPAC1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one
SMILESCN1CCN(C(=O)C#Cc2ccc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C19H19N3O/c1-21-11-13-22(14-12-21)19(23)10-8-16-7-9-18(20-15-16)17-5-3-2-4-6-17/h2-7,9,15H,11-14H2,1H3
InChIKeyINBKVOMWGWLDLT-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.87
Rot. Bonds1

About 1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one

1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one (PubChem CID 170672255) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one
PubChem CID170672255
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one
SMILESCN1CCN(C(=O)C#Cc2ccc(-c3ccccc3)nc2)CC1
InChIInChI=1S/C19H19N3O/c1-21-11-13-22(14-12-21)19(23)10-8-16-7-9-18(20-15-16)17-5-3-2-4-6-17/h2-7,9,15H,11-14H2,1H3
InChIKeyINBKVOMWGWLDLT-UHFFFAOYSA-N
XLogP1.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one
CID 169162578
4-(6-phenylpyridine-3-carbonyl)piperazine-1-carbaldehyde
CID 110683635
N-methyl-N-(1-methylpiperidin-4-yl)-6-phenylpyridine-3-carboxamide
CID 42802995
1-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 68532452
(3-methylpiperidin-1-yl)-(6-phenyl-3-pyridinyl)methanone
CID 110683661
1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one
CID 170672321
[1-methyl-3-(2-phenylpyrimidin-5-yl)pyrazol-5-yl]-(4-methylpiperazin-1-yl)methanone
CID 67361007
4-[4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]pyrazol-1-yl]benzonitrile
CID 3407693
5-(4-methylpiperazine-1-carbonyl)-2-phenyl-1H-pyrimidin-6-one
CID 92648681
1-(4-benzhydrylpiperazin-1-yl)-3-(3,4-dichlorophenyl)prop-2-yn-1-one
CID 122421177
1-(4-methylpiperazin-1-yl)-3-[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-yn-1-one
CID 169162749
deuterium monohydride;1-methyl-1-(1-methylpiperidin-4-yl)-3-(6-phenyl-3-pyridinyl)urea
CID 161217615

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one (CID 170672255) is 1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one is CN1CCN(C(=O)C#Cc2ccc(-c3ccccc3)nc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one?
The InChIKey is INBKVOMWGWLDLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O/c1-21-11-13-22(14-12-21)19(23)10-8-16-7-9-18(20-15-16)17-5-3-2-4-6-17/h2-7,9,15H,11-14H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one?
1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one has a molecular weight of 305.38 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one is sourced from PubChem (CID 170672255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).