1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one

C19H21N3O — CID 91511620

IUPAC1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cc(-c2cccnc2)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H21N3O/c1-3-19(23)17-13-15(16-5-4-8-20-14-16)6-7-18(17)22-11-9-21(2)10-12-22/h3-8,13-14H,1,9-12H2,2H3
InChIKeyJHJAZXMQQBZFGG-UHFFFAOYSA-N
MW307.40 g/mol
LogP2.87
Rot. Bonds4

About 1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one

1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one (PubChem CID 91511620) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one
PubChem CID91511620
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one
SMILESC=CC(=O)c1cc(-c2cccnc2)ccc1N1CCN(C)CC1
InChIInChI=1S/C19H21N3O/c1-3-19(23)17-13-15(16-5-4-8-20-14-16)6-7-18(17)22-11-9-21(2)10-12-22/h3-8,13-14H,1,9-12H2,2H3
InChIKeyJHJAZXMQQBZFGG-UHFFFAOYSA-N
XLogP2.87
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-acetyloxy-5-pyridin-3-ylbenzoic acid
CID 66990214
6-(4-methylpiperazin-1-yl)-2-pyridin-3-ylpyrimidine-4-carboxylic acid
CID 82170284
1-(2-hydroxy-5-pyridin-3-ylphenyl)ethanone
CID 148842399
3-(2-aminophenyl)-1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744413
1-[5-(3,5-dimethylphenyl)-2-(4-methylpiperazin-1-yl)phenyl]-3-[2-fluoro-6-(4-methylpiperazin-1-yl)phenyl]prop-2-en-1-one
CID 68744995
3-(3-buta-1,3-dien-2-ylphenyl)pyridine;ethane
CID 143898131
2-(4-methylpiperazin-1-yl)-4-pyridin-3-ylpyrimidine
CID 44613762
3-(2-fluoro-4-methoxyphenyl)-1-[2-(4-methylpiperazin-1-yl)-5-[3-(trifluoromethyl)phenyl]phenyl]prop-2-en-1-one
CID 68742637
1-[2-(4-methylpiperazin-1-yl)phenyl]ethanone
CID 21404567
1-methyl-4-[2-methyl-4-(6-methyl-3-pyridinyl)phenyl]piperazine
CID 144901537
(4-methylpiperazin-1-yl)-(5-pyridin-3-yl-1,2-oxazol-3-yl)methanone
CID 17253092
4-methyl-7-pyridin-3-yl-2,3-dihydro-1,4-benzoxazine
CID 25180102

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one?
The IUPAC name of 1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one (CID 91511620) is 1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one is C=CC(=O)c1cc(-c2cccnc2)ccc1N1CCN(C)CC1.
What is the InChIKey of 1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one?
The InChIKey is JHJAZXMQQBZFGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-3-19(23)17-13-15(16-5-4-8-20-14-16)6-7-18(17)22-11-9-21(2)10-12-22/h3-8,13-14H,1,9-12H2,2H3.
What are the key properties of 1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one?
1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one has a molecular weight of 307.40 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylpiperazin-1-yl)-5-pyridin-3-ylphenyl]prop-2-en-1-one is sourced from PubChem (CID 91511620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).