1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one

C18H28N2O2 — CID 139638679

IUPAC1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC(C)(C)CCN2CCNCC2)cc1
InChIInChI=1S/C18H28N2O2/c1-4-17(21)15-5-7-16(8-6-15)22-18(2,3)9-12-20-13-10-19-11-14-20/h5-8,19H,4,9-14H2,1-3H3
InChIKeyFXMQJTRNEQZAAO-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.73
Rot. Bonds7

About 1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one

1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one (PubChem CID 139638679) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one
PubChem CID139638679
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one
SMILESCCC(=O)c1ccc(OC(C)(C)CCN2CCNCC2)cc1
InChIInChI=1S/C18H28N2O2/c1-4-17(21)15-5-7-16(8-6-15)22-18(2,3)9-12-20-13-10-19-11-14-20/h5-8,19H,4,9-14H2,1-3H3
InChIKeyFXMQJTRNEQZAAO-UHFFFAOYSA-N
XLogP2.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propanamide
CID 139638977
tert-butyl 4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxybenzoate
CID 139638894
1-[3-(4-chlorophenoxy)-3-methylbutyl]piperazine
CID 139639269
1-[3-methyl-3-(4-pentylsulfinylphenoxy)butyl]piperazine
CID 139638768
N-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]pentane-1-sulfinamide
CID 139638761
1-piperazin-1-yl-3-(4-propanoylphenoxy)propan-1-one
CID 82147379
2-piperazin-1-yl-1-(4-propan-2-yloxyphenyl)ethanone
CID 82263317
3-(1,4-diazepan-1-yl)-1-(4-methoxyphenyl)propan-1-one
CID 82064884
2,2,4-trimethyl-4-(4-propanoylphenoxy)pentanamide
CID 123309344
4-(4-ethoxyphenyl)-4-oxo-N-(2-piperazin-1-ylethyl)butanamide;hydrochloride
CID 119448841
1-[3-methyl-3-(3-nitrophenoxy)butyl]piperazine
CID 139638766
1-(4-methylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82064813

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one?
The IUPAC name of 1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one (CID 139638679) is 1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one.
What is the SMILES notation for 1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one?
The canonical SMILES for 1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one is CCC(=O)c1ccc(OC(C)(C)CCN2CCNCC2)cc1.
What is the InChIKey of 1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one?
The InChIKey is FXMQJTRNEQZAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-4-17(21)15-5-7-16(8-6-15)22-18(2,3)9-12-20-13-10-19-11-14-20/h5-8,19H,4,9-14H2,1-3H3.
What are the key properties of 1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one?
1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methyl-4-piperazin-1-ylbutan-2-yl)oxyphenyl]propan-1-one is sourced from PubChem (CID 139638679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).