1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone

C18H28N2O2 — CID 93192756

IUPAC1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCCCCOc1ccc(C)cc1C(=O)CN1CCN(C)CC1
InChIInChI=1S/C18H28N2O2/c1-4-5-12-22-18-7-6-15(2)13-16(18)17(21)14-20-10-8-19(3)9-11-20/h6-7,13H,4-5,8-12,14H2,1-3H3
InChIKeyWJRRUPGSAOLCBU-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.60
Rot. Bonds7

About 1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone

1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone (PubChem CID 93192756) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
PubChem CID93192756
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
SMILESCCCCOc1ccc(C)cc1C(=O)CN1CCN(C)CC1
InChIInChI=1S/C18H28N2O2/c1-4-5-12-22-18-7-6-15(2)13-16(18)17(21)14-20-10-8-19(3)9-11-20/h6-7,13H,4-5,8-12,14H2,1-3H3
InChIKeyWJRRUPGSAOLCBU-UHFFFAOYSA-N
XLogP2.60
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylpiperazin-1-yl)-1-(5-methyl-2-prop-2-enoxyphenyl)ethanone
CID 93192801
1-(5-methyl-2-propoxyphenyl)-2-piperazin-1-ylethanone
CID 82263418
2-(4-methylpiperazin-1-yl)-1-(5-methyl-2-propan-2-yloxyphenyl)ethanone
CID 93192786
1-(2-methoxy-4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 43794429
1-(2,5-dimethyl-4-propoxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 93193553
1-[2-(2-ethoxy-5-methylphenyl)-2-oxoethyl]piperidine-4-carboxylic acid
CID 82136178
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522
1-(4,5-dimethyl-2-propoxyphenyl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 93193762
5-methyl-2-nonoxybenzoic acid
CID 63463067
2-(4-methylpiperazin-1-yl)-1-(4-octadecoxyphenyl)ethanone
CID 170861782
2-(aziridin-1-yl)-1-(2,5-dimethoxyphenyl)ethanone
CID 94683814
1-(5-ethoxy-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862125

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone (CID 93192756) is 1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone is CCCCOc1ccc(C)cc1C(=O)CN1CCN(C)CC1.
What is the InChIKey of 1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is WJRRUPGSAOLCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-4-5-12-22-18-7-6-15(2)13-16(18)17(21)14-20-10-8-19(3)9-11-20/h6-7,13H,4-5,8-12,14H2,1-3H3.
What are the key properties of 1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone?
1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 304.43 g/mol, XLogP of 2.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 93192756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).