ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone

C17H24N2O — CID 142080294

IUPACethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone
SMILESCC.CC#Cc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H18N2O.C2H6/c1-3-4-13-5-7-14(8-6-13)15(18)17-11-9-16(2)10-12-17;1-2/h5-8H,9-12H2,1-2H3;1-2H3
InChIKeyQUEFHEJCPCHASD-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.47
Rot. Bonds1

About ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone

ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone (PubChem CID 142080294) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone.

Molecular Properties

Compound Nameethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone
PubChem CID142080294
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Nameethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone
SMILESCC.CC#Cc1ccc(C(=O)N2CCN(C)CC2)cc1
InChIInChI=1S/C15H18N2O.C2H6/c1-3-4-13-5-7-14(8-6-13)15(18)17-11-9-16(2)10-12-17;1-2/h5-8H,9-12H2,1-2H3;1-2H3
InChIKeyQUEFHEJCPCHASD-UHFFFAOYSA-N
XLogP2.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.47
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

(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone
CID 123516187
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
4-(4-methylpiperazine-1-carbonyl)benzamide
CID 60645843
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
1-[4-(4-methylpiperazine-1-carbonyl)phenyl]propan-1-one
CID 112721883
(4-methylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755354
(4-iodophenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60628706
N-[4-(4-methylpiperazine-1-carbonyl)phenyl]formamide
CID 58761975
N-tert-butyl-4-(4-methylpiperazine-1-carbonyl)benzamide
CID 109046120
(4-methylpiperazin-1-yl)-[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 59232586
[4-(4-methylanilino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 58968593
(4-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 2995586

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone?
The IUPAC name of ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone (CID 142080294) is ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone.
What is the SMILES notation for ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone?
The canonical SMILES for ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone is CC.CC#Cc1ccc(C(=O)N2CCN(C)CC2)cc1.
What is the InChIKey of ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone?
The InChIKey is QUEFHEJCPCHASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O.C2H6/c1-3-4-13-5-7-14(8-6-13)15(18)17-11-9-16(2)10-12-17;1-2/h5-8H,9-12H2,1-2H3;1-2H3.
What are the key properties of ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone?
ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone has a molecular weight of 272.39 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylpiperazin-1-yl)-(4-prop-1-ynylphenyl)methanone is sourced from PubChem (CID 142080294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).