ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

C20H38N2O — CID 142962243

IUPACethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCC.CC.CC.CC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C14H20N2O.3C2H6/c1-12(17)14-5-3-13(4-6-14)11-16-9-7-15(2)8-10-16;3*1-2/h3-6H,7-11H2,1-2H3;3*1-2H3
InChIKeyCPVRWBHKRQUSHB-UHFFFAOYSA-N
MW322.54 g/mol
LogP4.72
Rot. Bonds3

About ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone

ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (PubChem CID 142962243) has the molecular formula C20H38N2O and a molecular weight of 322.54 g/mol. Its IUPAC name is ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
PubChem CID142962243
Molecular FormulaC20H38N2O
Molecular Weight322.54 g/mol
Exact Mass322.30
IUPAC Nameethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
SMILESCC.CC.CC.CC(=O)c1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C14H20N2O.3C2H6/c1-12(17)14-5-3-13(4-6-14)11-16-9-7-15(2)8-10-16;3*1-2/h3-6H,7-11H2,1-2H3;3*1-2H3
InChIKeyCPVRWBHKRQUSHB-UHFFFAOYSA-N
XLogP4.72
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
1-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]ethanone
CID 117368603
1-methyl-4-[(4-prop-1-en-2-ylphenyl)methyl]piperazine
CID 145147201
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
1-[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]ethanone
CID 159274096
N-(2-hydroxyethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 110903134
(2-chlorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724584
4-[[4-[[4-(4-acetylphenoxy)phenyl]methyl]-1,4-diazepan-1-yl]methyl]benzoic acid
CID 23642226
1-[(4-ethylphenyl)methyl]-4-methylpiperazine
CID 785815
N'-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 144761059
2-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]acetic acid
CID 105345632
N-(4-aminophenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 84614037

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The IUPAC name of ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone (CID 142962243) is ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone.
What is the SMILES notation for ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The canonical SMILES for ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is CC.CC.CC.CC(=O)c1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
The InChIKey is CPVRWBHKRQUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.3C2H6/c1-12(17)14-5-3-13(4-6-14)11-16-9-7-15(2)8-10-16;3*1-2/h3-6H,7-11H2,1-2H3;3*1-2H3.
What are the key properties of ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone?
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone has a molecular weight of 322.54 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 142962243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).