1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one

C20H20N2O — CID 169162578

IUPAC1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one
SMILESCN1CCN(C(=O)C#Cc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C20H20N2O/c1-21-13-15-22(16-14-21)20(23)12-11-18-9-5-6-10-19(18)17-7-3-2-4-8-17/h2-10H,13-16H2,1H3
InChIKeyHSUXIUKSPCZZGP-UHFFFAOYSA-N
MW304.39 g/mol
LogP2.48
Rot. Bonds1

About 1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one

1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one (PubChem CID 169162578) has the molecular formula C20H20N2O and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one
PubChem CID169162578
Molecular FormulaC20H20N2O
Molecular Weight304.39 g/mol
Exact Mass304.16
IUPAC Name1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one
SMILESCN1CCN(C(=O)C#Cc2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C20H20N2O/c1-21-13-15-22(16-14-21)20(23)12-11-18-9-5-6-10-19(18)17-7-3-2-4-8-17/h2-10H,13-16H2,1H3
InChIKeyHSUXIUKSPCZZGP-UHFFFAOYSA-N
XLogP2.48
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methylpiperazin-1-yl)-3-(6-phenyl-3-pyridinyl)prop-2-yn-1-one
CID 170672255
1-(4-methylpiperazin-1-yl)-3-[1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]prop-2-yn-1-one
CID 170672321
2-[2-(2-phenylphenyl)ethynyl]phenol
CID 166448690
benzoic acid;1,4-dimethylpiperazine
CID 166460840
1-[4-(2-hydroxyphenyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 75382325
1-(4-hydroxypiperidin-1-yl)-3-phenylprop-2-yn-1-one
CID 43502658
(4-methylpiperazin-1-yl)-(5-phenylfuran-2-yl)methanone;hydrochloride
CID 163329487
1-(4-methylpiperazine-1-carbonyl)-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one;hydrochloride
CID 19020491
3-phenyl-1-(4-thiophen-3-ylpiperazin-1-yl)prop-2-yn-1-one;hydrochloride
CID 24964744
ethyl 4-(2-phenylphenyl)but-3-ynoate
CID 170472035
1-methyl-4-[3-(2-phenylphenyl)but-2-enyl]piperazine
CID 70595509
(1,2-dimethyl-5-phenylpyrrol-3-yl)-(4-methylpiperazin-1-yl)methanone
CID 53016708

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one (CID 169162578) is 1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one is CN1CCN(C(=O)C#Cc2ccccc2-c2ccccc2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one?
The InChIKey is HSUXIUKSPCZZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O/c1-21-13-15-22(16-14-21)20(23)12-11-18-9-5-6-10-19(18)17-7-3-2-4-8-17/h2-10H,13-16H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one?
1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one has a molecular weight of 304.39 g/mol, XLogP of 2.48, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-(2-phenylphenyl)prop-2-yn-1-one is sourced from PubChem (CID 169162578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).