methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate

C20H32N2O2 — CID 118367069

IUPACmethyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2[C@H](C)CN(CCC(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C20H32N2O2/c1-15(2)10-11-21-12-16(3)22(17(4)13-21)14-18-6-8-19(9-7-18)20(23)24-5/h6-9,15-17H,10-14H2,1-5H3/t16-,17+
InChIKeyPPCHPQMQWTUDBM-CALCHBBNSA-N
MW332.49 g/mol
LogP3.41
Rot. Bonds6

About methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate

methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate (PubChem CID 118367069) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate
PubChem CID118367069
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Namemethyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2[C@H](C)CN(CCC(C)C)C[C@@H]2C)cc1
InChIInChI=1S/C20H32N2O2/c1-15(2)10-11-21-12-16(3)22(17(4)13-21)14-18-6-8-19(9-7-18)20(23)24-5/h6-9,15-17H,10-14H2,1-5H3/t16-,17+
InChIKeyPPCHPQMQWTUDBM-CALCHBBNSA-N
XLogP3.41
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-[[2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]-N-hydroxybenzamide
CID 135269492
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367010
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 118367502
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 118367287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate (CID 118367069) is methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2[C@H](C)CN(CCC(C)C)C[C@@H]2C)cc1.
What is the InChIKey of methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is PPCHPQMQWTUDBM-CALCHBBNSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-15(2)10-11-21-12-16(3)22(17(4)13-21)14-18-6-8-19(9-7-18)20(23)24-5/h6-9,15-17H,10-14H2,1-5H3/t16-,17+.
What are the key properties of methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate?
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 332.49 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118367069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).