methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate

C18H28N2O2 — CID 166461035

IUPACmethyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate
SMILESCCC(C)CN1CCN(C)C(c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C18H28N2O2/c1-5-14(2)12-20-11-10-19(3)17(13-20)15-6-8-16(9-7-15)18(21)22-4/h6-9,14,17H,5,10-13H2,1-4H3
InChIKeyNTMRVQONBCYLPT-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.81
Rot. Bonds5

About methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate

methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate (PubChem CID 166461035) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate
PubChem CID166461035
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Namemethyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate
SMILESCCC(C)CN1CCN(C)C(c2ccc(C(=O)OC)cc2)C1
InChIInChI=1S/C18H28N2O2/c1-5-14(2)12-20-11-10-19(3)17(13-20)15-6-8-16(9-7-15)18(21)22-4/h6-9,14,17H,5,10-13H2,1-4H3
InChIKeyNTMRVQONBCYLPT-UHFFFAOYSA-N
XLogP2.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-methylbutoxy)benzoate
CID 18342003
tert-butyl 2-(4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 166158744
methyl 4-[1-deuterio-4-(2,2-difluoroethyl)piperazin-2-yl]benzoate
CID 175829180
methyl 4-methyl-3-phenylpiperazine-1-carboxylate
CID 110602881
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
3-[(2R)-4-(2-methoxyethyl)-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 95826819
methyl 4-[1-(1-methylpiperidin-4-yl)ethoxy]benzoate
CID 117053576
(2S)-4-cyclopropylidene-2-(4-methoxycarbonylphenyl)piperidine-1-carboxylic acid
CID 175559061
methyl 4-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111332221
methyl 4-[1-(2-methylpropanoyl)piperidin-4-yl]benzoate
CID 170758157
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate
CID 118367069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate?
The IUPAC name of methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate (CID 166461035) is methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate?
The canonical SMILES for methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate is CCC(C)CN1CCN(C)C(c2ccc(C(=O)OC)cc2)C1.
What is the InChIKey of methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate?
The InChIKey is NTMRVQONBCYLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-14(2)12-20-11-10-19(3)17(13-20)15-6-8-16(9-7-15)18(21)22-4/h6-9,14,17H,5,10-13H2,1-4H3.
What are the key properties of methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate?
methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate has a molecular weight of 304.43 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-methyl-4-(2-methylbutyl)piperazin-2-yl]benzoate is sourced from PubChem (CID 166461035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).